5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

C24H36O2 — CID 118642871

IUPAC5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)(C)CCCCC)cc1O
InChIInChI=1S/C24H36O2/c1-7-8-9-12-24(5,6)18-14-21(25)23(22(26)15-18)20-13-17(4)10-11-19(20)16(2)3/h13-15,19-20,25-26H,2,7-12H2,1,3-6H3/t19-,20+/m0/s1
InChIKeyUNORIZYZQBHHLS-VQTJNVASSA-N
MW356.55 g/mol
LogP6.97
Rot. Bonds7

About 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol (PubChem CID 118642871) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
PubChem CID118642871
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)(C)CCCCC)cc1O
InChIInChI=1S/C24H36O2/c1-7-8-9-12-24(5,6)18-14-21(25)23(22(26)15-18)20-13-17(4)10-11-19(20)16(2)3/h13-15,19-20,25-26H,2,7-12H2,1,3-6H3/t19-,20+/m0/s1
InChIKeyUNORIZYZQBHHLS-VQTJNVASSA-N
XLogP6.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.97
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

2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-5-(2-methylhexan-2-yl)benzene-1,3-diol
CID 155118805
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926
5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 134237519
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 10453172
(6aR,10aR)-6,9-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 170610367
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155605936
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The IUPAC name of 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) is 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol.
What is the SMILES notation for 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The canonical SMILES for 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C(C)(C)CCCCC)cc1O.
What is the InChIKey of 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
The InChIKey is UNORIZYZQBHHLS-VQTJNVASSA-N. The full InChI is InChI=1S/C24H36O2/c1-7-8-9-12-24(5,6)18-14-21(25)23(22(26)15-18)20-13-17(4)10-11-19(20)16(2)3/h13-15,19-20,25-26H,2,7-12H2,1,3-6H3/t19-,20+/m0/s1.
What are the key properties of 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol?
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol has a molecular weight of 356.55 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol is sourced from PubChem (CID 118642871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).