2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol

C22H36O2 — CID 12788231

IUPAC2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
SMILESCCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1
InChIInChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyHNMJDLVMIUDJNH-MJGOQNOKSA-N
MW332.53 g/mol
LogP6.05
Rot. Bonds8

About 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol

2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol (PubChem CID 12788231) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol.

Molecular Properties

Compound Name2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
PubChem CID12788231
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
SMILESCCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1
InChIInChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyHNMJDLVMIUDJNH-MJGOQNOKSA-N
XLogP6.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thymol
CID 6989
Cannabidiol
CID 644019
Carvacrol
CID 10364
Cannabidivarin
CID 11601669
Tapinarof
CID 6439522
2,5-Di-tert-butylhydroquinone
CID 2374
CP-55940
CID 104895
CP 47497
CID 125835
Cannabicyclohexanol
CID 23986041
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
2,5-Di-t-pentylhydroquinone
CID 6610
6-tert-Butyl-m-cresol
CID 6937

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol?
The IUPAC name of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol (CID 12788231) is 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol.
What is the SMILES notation for 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol?
The canonical SMILES for 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol is CCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1.
What is the InChIKey of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol?
The InChIKey is HNMJDLVMIUDJNH-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol?
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol has a molecular weight of 332.53 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol is sourced from PubChem (CID 12788231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).