2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

C22H32O2 — CID 138509278

IUPAC2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)C[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C22H32O2/c1-5-6-7-8-17-13-20(23)22(21(24)14-17)19-12-16(4)9-10-18(19)11-15(2)3/h12-14,18-19,23-24H,2,5-11H2,1,3-4H3/t18-,19+/m0/s1
InChIKeyWUDXERLJCAXPCI-RBUKOAKNSA-N
MW328.50 g/mol
LogP6.24
Rot. Bonds7

About 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 138509278) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID138509278
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)C[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIInChI=1S/C22H32O2/c1-5-6-7-8-17-13-20(23)22(21(24)14-17)19-12-16(4)9-10-18(19)11-15(2)3/h12-14,18-19,23-24H,2,5-11H2,1,3-4H3/t18-,19+/m0/s1
InChIKeyWUDXERLJCAXPCI-RBUKOAKNSA-N
XLogP6.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.24
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-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal
CID 146666345
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-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;molecular hydrogen
CID 158177176
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid
CID 145469946
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587
3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
azanide;dichloroplatinum(2+);bis(3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol)
CID 165154319

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (CID 138509278) is 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is C=C(C)C[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O.
What is the InChIKey of 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is WUDXERLJCAXPCI-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H32O2/c1-5-6-7-8-17-13-20(23)22(21(24)14-17)19-12-16(4)9-10-18(19)11-15(2)3/h12-14,18-19,23-24H,2,5-11H2,1,3-4H3/t18-,19+/m0/s1.
What are the key properties of 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 328.50 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 138509278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).