[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate

C39H56O3 — CID 134244694

IUPAC[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OCC(CCO)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1
InChIInChI=1S/C39H56O3/c1-4-6-7-9-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-20-35(21-19-34)36-22-24-37(25-23-36)38(26-27-40)28-42-39(41)29(3)8-5-2/h10-17,34-38,40H,3-9,18-28H2,1-2H3
InChIKeyBOGKBEOJJNGVCM-UHFFFAOYSA-N
MW572.87 g/mol
LogP10.06
Rot. Bonds15

About [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate

[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate (PubChem CID 134244694) has the molecular formula C39H56O3 and a molecular weight of 572.87 g/mol. Its IUPAC name is [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate.

Molecular Properties

Compound Name[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
PubChem CID134244694
Molecular FormulaC39H56O3
Molecular Weight572.87 g/mol
Exact Mass572.42
IUPAC Name[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
SMILESC=C(CCC)C(=O)OCC(CCO)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1
InChIInChI=1S/C39H56O3/c1-4-6-7-9-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-20-35(21-19-34)36-22-24-37(25-23-36)38(26-27-40)28-42-39(41)29(3)8-5-2/h10-17,34-38,40H,3-9,18-28H2,1-2H3
InChIKeyBOGKBEOJJNGVCM-UHFFFAOYSA-N
XLogP10.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.87
LogP ≤ 510.06
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

[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245641
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
[2-[4-[4-(3-fluoropropyl)phenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246327
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
[3-[4-[2-[4-[4-(3-ethyl-4-hexylphenyl)phenyl]cyclohexyl]ethyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate;[3-[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 159916287
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246720

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate?
The IUPAC name of [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate (CID 134244694) is [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate.
What is the SMILES notation for [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate?
The canonical SMILES for [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate is C=C(CCC)C(=O)OCC(CCO)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)cc3)CC2)CC1.
What is the InChIKey of [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate?
The InChIKey is BOGKBEOJJNGVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O3/c1-4-6-7-9-30-10-12-31(13-11-30)32-14-16-33(17-15-32)34-18-20-35(21-19-34)36-22-24-37(25-23-36)38(26-27-40)28-42-39(41)29(3)8-5-2/h10-17,34-38,40H,3-9,18-28H2,1-2H3.
What are the key properties of [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate?
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate has a molecular weight of 572.87 g/mol, XLogP of 10.06, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate is sourced from PubChem (CID 134244694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).