[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate

C27H42O3 — CID 145412006

IUPAC[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)CC1CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C27H42O3/c1-4-5-6-7-22-8-12-25(13-9-22)26-14-10-23(11-15-26)20-24(16-18-28)17-19-30-27(29)21(2)3/h8-9,12-13,23-24,26,28H,2,4-7,10-11,14-20H2,1,3H3
InChIKeyIWIKFUJNONHFER-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.59
Rot. Bonds13

About [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate

[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate (PubChem CID 145412006) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
PubChem CID145412006
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)CC1CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C27H42O3/c1-4-5-6-7-22-8-12-25(13-9-22)26-14-10-23(11-15-26)20-24(16-18-28)17-19-30-27(29)21(2)3/h8-9,12-13,23-24,26,28H,2,4-7,10-11,14-20H2,1,3H3
InChIKeyIWIKFUJNONHFER-UHFFFAOYSA-N
XLogP6.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.59
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

[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245200
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525415
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714
[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529255
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246668

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate (CID 145412006) is [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCO)CC1CCC(c2ccc(CCCCC)cc2)CC1.
What is the InChIKey of [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate?
The InChIKey is IWIKFUJNONHFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-4-5-6-7-22-8-12-25(13-9-22)26-14-10-23(11-15-26)20-24(16-18-28)17-19-30-27(29)21(2)3/h8-9,12-13,23-24,26,28H,2,4-7,10-11,14-20H2,1,3H3.
What are the key properties of [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate?
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate has a molecular weight of 414.63 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145412006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).