bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate

C141H222O12 — CID 159114432

IUPACbis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
SMILESCC(C)=CCCC1=CCC(C(=O)O)CC1.CC(C)=CCCC1=CCC(C(=O)O)CC1.CC(C)CCCC1CCC(C(=O)O)CC1.CCCCCC1CCC(/C=C/CCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)CC1.CCCCCC1CCC(CCCCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)CC1.CCCCCC1CCC(CCCCc2ccc(OC(=O)C3CCC(CCCC(C)C)CC3)cc2)CC1
InChIInChI=1S/C34H56O2.C34H52O2.C34H50O2.C13H24O2.2C13H20O2/c3*1-4-5-6-11-28-15-17-29(18-16-28)12-7-8-13-30-21-25-33(26-22-30)36-34(35)32-23-19-31(20-24-32)14-9-10-27(2)3;3*1-10(2)4-3-5-11-6-8-12(9-7-11)13(14)15/h21-22,25-29,31-32H,4-20,23-24H2,1-3H3;10,19,21-22,25-26,28-29,32H,4-9,11-18,20,23-24H2,1-3H3;7,10,12,19,21-22,25-26,28-29,32H,4-6,8-9,11,13-18,20,23-24H2,1-3H3;10-12H,3-9H2,1-2H3,(H,14,15);2*4,6,12H,3,5,7-9H2,1-2H3,(H,14,15)/b;;12-7+;;;
InChIKeyKEXDRCIDNYUZSK-YTJYREEJSA-N
MW2109.31 g/mol
LogP41.22
Rot. Bonds55

About bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate

bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate (PubChem CID 159114432) has the molecular formula C141H222O12 and a molecular weight of 2109.31 g/mol. Its IUPAC name is bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
PubChem CID159114432
Molecular FormulaC141H222O12
Molecular Weight2109.31 g/mol
Exact Mass2107.68
IUPAC Namebis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
SMILESCC(C)=CCCC1=CCC(C(=O)O)CC1.CC(C)=CCCC1=CCC(C(=O)O)CC1.CC(C)CCCC1CCC(C(=O)O)CC1.CCCCCC1CCC(/C=C/CCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)CC1.CCCCCC1CCC(CCCCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)CC1.CCCCCC1CCC(CCCCc2ccc(OC(=O)C3CCC(CCCC(C)C)CC3)cc2)CC1
InChIInChI=1S/C34H56O2.C34H52O2.C34H50O2.C13H24O2.2C13H20O2/c3*1-4-5-6-11-28-15-17-29(18-16-28)12-7-8-13-30-21-25-33(26-22-30)36-34(35)32-23-19-31(20-24-32)14-9-10-27(2)3;3*1-10(2)4-3-5-11-6-8-12(9-7-11)13(14)15/h21-22,25-29,31-32H,4-20,23-24H2,1-3H3;10,19,21-22,25-26,28-29,32H,4-9,11-18,20,23-24H2,1-3H3;7,10,12,19,21-22,25-26,28-29,32H,4-6,8-9,11,13-18,20,23-24H2,1-3H3;10-12H,3-9H2,1-2H3,(H,14,15);2*4,6,12H,3,5,7-9H2,1-2H3,(H,14,15)/b;;12-7+;;;
InChIKeyKEXDRCIDNYUZSK-YTJYREEJSA-N
XLogP41.22
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds55
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002109.31
LogP ≤ 541.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 22085471
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 15745082
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20717287
(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 102132847
[4-[(E)-pent-3-enyl]phenyl] 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870113
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The IUPAC name of bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate (CID 159114432) is bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate.
What is the SMILES notation for bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The canonical SMILES for bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate is CC(C)=CCCC1=CCC(C(=O)O)CC1.CC(C)=CCCC1=CCC(C(=O)O)CC1.CC(C)CCCC1CCC(C(=O)O)CC1.CCCCCC1CCC(/C=C/CCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)CC1.CCCCCC1CCC(CCCCc2ccc(OC(=O)C3CC=C(CCC=C(C)C)CC3)cc2)CC1.CCCCCC1CCC(CCCCc2ccc(OC(=O)C3CCC(CCCC(C)C)CC3)cc2)CC1.
What is the InChIKey of bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The InChIKey is KEXDRCIDNYUZSK-YTJYREEJSA-N. The full InChI is InChI=1S/C34H56O2.C34H52O2.C34H50O2.C13H24O2.2C13H20O2/c3*1-4-5-6-11-28-15-17-29(18-16-28)12-7-8-13-30-21-25-33(26-22-30)36-34(35)32-23-19-31(20-24-32)14-9-10-27(2)3;3*1-10(2)4-3-5-11-6-8-12(9-7-11)13(14)15/h21-22,25-29,31-32H,4-20,23-24H2,1-3H3;10,19,21-22,25-26,28-29,32H,4-9,11-18,20,23-24H2,1-3H3;7,10,12,19,21-22,25-26,28-29,32H,4-6,8-9,11,13-18,20,23-24H2,1-3H3;10-12H,3-9H2,1-2H3,(H,14,15);2*4,6,12H,3,5,7-9H2,1-2H3,(H,14,15)/b;;12-7+;;;.
What are the key properties of bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate has a molecular weight of 2109.31 g/mol, XLogP of 41.22, 55 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid);4-(4-methylpentyl)cyclohexane-1-carboxylic acid;[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate;[4-[4-(4-pentylcyclohexyl)butyl]phenyl] 4-(4-methylpentyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 159114432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).