[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate

C33H52O3 — CID 146659711

IUPAC[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(CO)CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C33H52O3/c1-4-6-7-8-26-11-15-29(16-12-26)31-19-21-32(22-20-31)30-17-13-27(14-18-30)9-10-28(23-34)24-36-33(35)25(3)5-2/h13-14,17-18,26,28-29,31-32,34H,3-12,15-16,19-24H2,1-2H3
InChIKeyKMFNRWOWOVGCSZ-UHFFFAOYSA-N
MW496.78 g/mol
LogP8.40
Rot. Bonds14

About [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate

[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate (PubChem CID 146659711) has the molecular formula C33H52O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
PubChem CID146659711
Molecular FormulaC33H52O3
Molecular Weight496.78 g/mol
Exact Mass496.39
IUPAC Name[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(CO)CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C33H52O3/c1-4-6-7-8-26-11-15-29(16-12-26)31-19-21-32(22-20-31)30-17-13-27(14-18-30)9-10-28(23-34)24-36-33(35)25(3)5-2/h13-14,17-18,26,28-29,31-32,34H,3-12,15-16,19-24H2,1-2H3
InChIKeyKMFNRWOWOVGCSZ-UHFFFAOYSA-N
XLogP8.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
CID 153034598
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate
CID 149296614
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate
CID 153304332
[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147471768
[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
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
2-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate?
The IUPAC name of [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate (CID 146659711) is [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate.
What is the SMILES notation for [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate?
The canonical SMILES for [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate is C=C(CC)C(=O)OCC(CO)CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate?
The InChIKey is KMFNRWOWOVGCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O3/c1-4-6-7-8-26-11-15-29(16-12-26)31-19-21-32(22-20-31)30-17-13-27(14-18-30)9-10-28(23-34)24-36-33(35)25(3)5-2/h13-14,17-18,26,28-29,31-32,34H,3-12,15-16,19-24H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate?
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate has a molecular weight of 496.78 g/mol, XLogP of 8.40, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate is sourced from PubChem (CID 146659711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).