5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol

C21H32O2 — CID 176660892

IUPAC5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol
SMILESCCCCCCCc1cc(C)c(C2C=C(CO)CCC2)c(O)c1
InChIInChI=1S/C21H32O2/c1-3-4-5-6-7-9-17-12-16(2)21(20(23)14-17)19-11-8-10-18(13-19)15-22/h12-14,19,22-23H,3-11,15H2,1-2H3
InChIKeyQOBISIPSXBNSBS-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.40
Rot. Bonds8

About 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol

5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol (PubChem CID 176660892) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol.

Molecular Properties

Compound Name5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol
PubChem CID176660892
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol
SMILESCCCCCCCc1cc(C)c(C2C=C(CO)CCC2)c(O)c1
InChIInChI=1S/C21H32O2/c1-3-4-5-6-7-9-17-12-16(2)21(20(23)14-17)19-11-8-10-18(13-19)15-22/h12-14,19,22-23H,3-11,15H2,1-2H3
InChIKeyQOBISIPSXBNSBS-UHFFFAOYSA-N
XLogP5.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.40
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

5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-propan-2-yloxy-5-propylphenol
CID 142528946
4-fluoro-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-5-methylbenzene-1,3-diol
CID 178098764
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
5-(2-hydroxyethyl)-2-[(1S)-3-methylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 164541251
2-cyclopentyl-1,3-dimethyl-5-pentylbenzene
CID 176571033
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol?
The IUPAC name of 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol (CID 176660892) is 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol.
What is the SMILES notation for 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol?
The canonical SMILES for 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol is CCCCCCCc1cc(C)c(C2C=C(CO)CCC2)c(O)c1.
What is the InChIKey of 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol?
The InChIKey is QOBISIPSXBNSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-4-5-6-7-9-17-12-16(2)21(20(23)14-17)19-11-8-10-18(13-19)15-22/h12-14,19,22-23H,3-11,15H2,1-2H3.
What are the key properties of 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol?
5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol has a molecular weight of 316.49 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[3-(hydroxymethyl)cyclohex-2-en-1-yl]-3-methylphenol is sourced from PubChem (CID 176660892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).