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

C28H38O3 — CID 69490055

IUPAC[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol
SMILESCc1cc(C2(CCc3ccc(C(O)O)cc3)CCCCC2)ccc1C=CC(O)C(C)C
InChIInChI=1S/C28H38O3/c1-20(2)26(29)14-12-23-11-13-25(19-21(23)3)28(16-5-4-6-17-28)18-15-22-7-9-24(10-8-22)27(30)31/h7-14,19-20,26-27,29-31H,4-6,15-18H2,1-3H3
InChIKeyXBBUDTXPZYHKJV-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.84
Rot. Bonds8

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

[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol (PubChem CID 69490055) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol
PubChem CID69490055
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol
SMILESCc1cc(C2(CCc3ccc(C(O)O)cc3)CCCCC2)ccc1C=CC(O)C(C)C
InChIInChI=1S/C28H38O3/c1-20(2)26(29)14-12-23-11-13-25(19-21(23)3)28(16-5-4-6-17-28)18-15-22-7-9-24(10-8-22)27(30)31/h7-14,19-20,26-27,29-31H,4-6,15-18H2,1-3H3
InChIKeyXBBUDTXPZYHKJV-UHFFFAOYSA-N
XLogP5.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.84
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]cyclopentyl]ethyl]phenyl]methanediol
CID 69490505
[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
1-[4-[1-(aminomethyl)cyclohexyl]phenyl]propan-2-ol
CID 117371859
1-[hydroxy-(4-propylphenyl)methyl]cycloheptan-1-ol
CID 103452040
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
[1-(4-propylphenyl)cyclohexyl]methanamine
CID 82495619

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol?
The IUPAC name of [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol (CID 69490055) is [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol.
What is the SMILES notation for [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol?
The canonical SMILES for [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol is Cc1cc(C2(CCc3ccc(C(O)O)cc3)CCCCC2)ccc1C=CC(O)C(C)C.
What is the InChIKey of [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol?
The InChIKey is XBBUDTXPZYHKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-20(2)26(29)14-12-23-11-13-25(19-21(23)3)28(16-5-4-6-17-28)18-15-22-7-9-24(10-8-22)27(30)31/h7-14,19-20,26-27,29-31H,4-6,15-18H2,1-3H3.
What are the key properties of [4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol?
[4-[2-[1-[4-(3-hydroxy-4-methylpent-1-enyl)-3-methylphenyl]cyclohexyl]ethyl]phenyl]methanediol has a molecular weight of 422.61 g/mol, XLogP of 5.84, 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]cyclohexyl]ethyl]phenyl]methanediol is sourced from PubChem (CID 69490055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).