2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol

C25H38O2 — CID 123506796

IUPAC2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
SMILESC=C1CCC(C(=C)C)C(c2c(O)cc(C(C)(C)CCCCCC)cc2O)C1
InChIInChI=1S/C25H38O2/c1-7-8-9-10-13-25(5,6)19-15-22(26)24(23(27)16-19)21-14-18(4)11-12-20(21)17(2)3/h15-16,20-21,26-27H,2,4,7-14H2,1,3,5-6H3
InChIKeyZPLLSMVLKDSDDY-UHFFFAOYSA-N
MW370.58 g/mol
LogP7.36
Rot. Bonds8

About 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol

2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol (PubChem CID 123506796) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
PubChem CID123506796
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
SMILESC=C1CCC(C(=C)C)C(c2c(O)cc(C(C)(C)CCCCCC)cc2O)C1
InChIInChI=1S/C25H38O2/c1-7-8-9-10-13-25(5,6)19-15-22(26)24(23(27)16-19)21-14-18(4)11-12-20(21)17(2)3/h15-16,20-21,26-27H,2,4,7-14H2,1,3,5-6H3
InChIKeyZPLLSMVLKDSDDY-UHFFFAOYSA-N
XLogP7.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 90128567
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
CID 118404094
[(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
CID 90128568
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 71046279
cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol
CID 66937893
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 90128581
[(3S)-3-[4-(7-bromo-2-methylheptan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611255

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The IUPAC name of 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol (CID 123506796) is 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol.
What is the SMILES notation for 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The canonical SMILES for 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol is C=C1CCC(C(=C)C)C(c2c(O)cc(C(C)(C)CCCCCC)cc2O)C1.
What is the InChIKey of 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol?
The InChIKey is ZPLLSMVLKDSDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-7-8-9-10-13-25(5,6)19-15-22(26)24(23(27)16-19)21-14-18(4)11-12-20(21)17(2)3/h15-16,20-21,26-27H,2,4,7-14H2,1,3,5-6H3.
What are the key properties of 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol?
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol has a molecular weight of 370.58 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol is sourced from PubChem (CID 123506796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).