[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol

C27H36O3 — CID 69490505

IUPAC[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol
SMILESCc1cc(C2(CCc3ccc(C(O)O)cc3)CCCC2)ccc1C=CC(O)C(C)C
InChIInChI=1S/C27H36O3/c1-19(2)25(28)13-11-22-10-12-24(18-20(22)3)27(15-4-5-16-27)17-14-21-6-8-23(9-7-21)26(29)30/h6-13,18-19,25-26,28-30H,4-5,14-17H2,1-3H3
InChIKeyASOUVTKWRAGHQW-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.45
Rot. Bonds8

About [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol

[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol (PubChem CID 69490505) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol
PubChem CID69490505
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol
SMILESCc1cc(C2(CCc3ccc(C(O)O)cc3)CCCC2)ccc1C=CC(O)C(C)C
InChIInChI=1S/C27H36O3/c1-19(2)25(28)13-11-22-10-12-24(18-20(22)3)27(15-4-5-16-27)17-14-21-6-8-23(9-7-21)26(29)30/h6-13,18-19,25-26,28-30H,4-5,14-17H2,1-3H3
InChIKeyASOUVTKWRAGHQW-UHFFFAOYSA-N
XLogP5.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol
CID 69490055
[4-[3-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]propyl]phenyl]methanediol
CID 69492068
1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-methylphenyl]-4,4-dimethylpent-1-en-3-ol
CID 69491932
(E)-1-[4-[1-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]cyclopentyl]-2-ethylphenyl]-4,4-dimethylpent-1-en-3-ol
CID 69490356
N-[[1-(3,4-dimethylphenyl)cyclohexyl]methyl]propan-2-amine
CID 63511609
N-butyl-2-methyl-4-[2-[2-methyl-4-(1-pentylcyclohexyl)phenyl]ethyl]aniline
CID 57235542
[1-(3,4-dimethylphenyl)cyclohexyl]methanamine
CID 62899225
(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol
CID 10344902
1-[4-[1-(aminomethyl)cyclohexyl]phenyl]propan-2-ol
CID 117371859
1-[2-(4-bromophenyl)ethyl]cyclopentan-1-ol
CID 115073756
ethane;2-methyl-4-propan-2-yl-1-[(Z)-prop-1-enyl]benzene
CID 145089984
4-(1-ethylcyclopentyl)-1-methoxy-2-methylbenzene
CID 143033175

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol?
The IUPAC name of [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol (CID 69490505) is [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol.
What is the SMILES notation for [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol?
The canonical SMILES for [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol is Cc1cc(C2(CCc3ccc(C(O)O)cc3)CCCC2)ccc1C=CC(O)C(C)C.
What is the InChIKey of [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol?
The InChIKey is ASOUVTKWRAGHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-19(2)25(28)13-11-22-10-12-24(18-20(22)3)27(15-4-5-16-27)17-14-21-6-8-23(9-7-21)26(29)30/h6-13,18-19,25-26,28-30H,4-5,14-17H2,1-3H3.
What are the key properties of [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol?
[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol has a molecular weight of 408.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclopentyl]ethyl]phenyl]methanediol is sourced from PubChem (CID 69490505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).