3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate

C43H74O7 — CID 126702195

IUPAC3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1CC(C2CCC(C3CCC(CCCCC)CC3)CC2C)CC(CCCOC(=O)C(=C)C)C1OCCC(CO)CO
InChIInChI=1S/C43H74O7/c1-7-8-9-12-33-15-17-35(18-16-33)36-19-20-40(32(6)25-36)39-26-37(13-10-22-49-42(46)30(2)3)41(48-24-21-34(28-44)29-45)38(27-39)14-11-23-50-43(47)31(4)5/h32-41,44-45H,2,4,7-29H2,1,3,5-6H3
InChIKeyMPKXJMJYIKQORX-UHFFFAOYSA-N
MW703.06 g/mol
LogP9.24
Rot. Bonds22

About 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate

3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate (PubChem CID 126702195) has the molecular formula C43H74O7 and a molecular weight of 703.06 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate
PubChem CID126702195
Molecular FormulaC43H74O7
Molecular Weight703.06 g/mol
Exact Mass702.54
IUPAC Name3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1CC(C2CCC(C3CCC(CCCCC)CC3)CC2C)CC(CCCOC(=O)C(=C)C)C1OCCC(CO)CO
InChIInChI=1S/C43H74O7/c1-7-8-9-12-33-15-17-35(18-16-33)36-19-20-40(32(6)25-36)39-26-37(13-10-22-49-42(46)30(2)3)41(48-24-21-34(28-44)29-45)38(27-39)14-11-23-50-43(47)31(4)5/h32-41,44-45H,2,4,7-29H2,1,3,5-6H3
InChIKeyMPKXJMJYIKQORX-UHFFFAOYSA-N
XLogP9.24
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.06
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

3-[5-[4-(4-ethylcyclohexyl)-2-propylcyclohexyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate
CID 126701688
3-[2-[5-hydroxy-4-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526946
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526980
[5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139524848
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
2-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl prop-2-enoate
CID 145271651
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
CID 146784418
[3-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246716
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526955

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate (CID 126702195) is 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC1CC(C2CCC(C3CCC(CCCCC)CC3)CC2C)CC(CCCOC(=O)C(=C)C)C1OCCC(CO)CO.
What is the InChIKey of 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate?
The InChIKey is MPKXJMJYIKQORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74O7/c1-7-8-9-12-33-15-17-35(18-16-33)36-19-20-40(32(6)25-36)39-26-37(13-10-22-49-42(46)30(2)3)41(48-24-21-34(28-44)29-45)38(27-39)14-11-23-50-43(47)31(4)5/h32-41,44-45H,2,4,7-29H2,1,3,5-6H3.
What are the key properties of 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate?
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate has a molecular weight of 703.06 g/mol, XLogP of 9.24, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]cyclohexyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 126702195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).