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

C20H32O2 — CID 12788252

IUPAC2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1
InChIInChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyKQUGQXNYBWYGAI-WBVHZDCISA-N
MW304.47 g/mol
LogP5.27
Rot. Bonds6

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

2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol (PubChem CID 12788252) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol.

Molecular Properties

Compound Name2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol
PubChem CID12788252
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1
InChIInChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyKQUGQXNYBWYGAI-WBVHZDCISA-N
XLogP5.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.27
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol?
The IUPAC name of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol (CID 12788252) is 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol.
What is the SMILES notation for 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol?
The canonical SMILES for 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol is CCCCCC(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-methylheptan-2-yl)phenol?
The InChIKey is KQUGQXNYBWYGAI-WBVHZDCISA-N. The full InChI is InChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol?
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol has a molecular weight of 304.47 g/mol, XLogP of 5.27, 6 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-methylheptan-2-yl)phenol is sourced from PubChem (CID 12788252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).