[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate

C29H40O2 — CID 18657525

IUPAC[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(OC(=O)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C29H40O2/c1-3-4-5-8-24-13-15-25(16-14-24)9-6-7-10-26-17-21-28(22-18-26)31-29(30)27-19-11-23(2)12-20-27/h6,9,11-12,19-20,24-26,28H,3-5,8,13-18,21-22H2,1-2H3/b9-6+
InChIKeyOOFLEAJPBJSEKB-RMKNXTFCSA-N
MW420.64 g/mol
LogP7.66
Rot. Bonds7

About [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate

[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate (PubChem CID 18657525) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
PubChem CID18657525
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
SMILESCCCCCC1CCC(/C=C/C#CC2CCC(OC(=O)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C29H40O2/c1-3-4-5-8-24-13-15-25(16-14-24)9-6-7-10-26-17-21-28(22-18-26)31-29(30)27-19-11-23(2)12-20-27/h6,9,11-12,19-20,24-26,28H,3-5,8,13-18,21-22H2,1-2H3/b9-6+
InChIKeyOOFLEAJPBJSEKB-RMKNXTFCSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate with MolForge

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Related Compounds

[4-[4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
CID 54128762
[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-ethylbenzoate
CID 18657477
1-ethoxy-4-[[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657474
1-ethoxy-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54015077
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
1-ethyl-4-[[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 54128515
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
CID 19613143
1-methoxy-4-[4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzene
CID 54320735
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
1-butyl-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54292097
1-(difluoromethyl)-4-[4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 54354889

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate (CID 18657525) is [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate is CCCCCC1CCC(/C=C/C#CC2CCC(OC(=O)c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate?
The InChIKey is OOFLEAJPBJSEKB-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H40O2/c1-3-4-5-8-24-13-15-25(16-14-24)9-6-7-10-26-17-21-28(22-18-26)31-29(30)27-19-11-23(2)12-20-27/h6,9,11-12,19-20,24-26,28H,3-5,8,13-18,21-22H2,1-2H3/b9-6+.
What are the key properties of [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate?
[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate has a molecular weight of 420.64 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate is sourced from PubChem (CID 18657525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).