3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one

C22H34O2 — CID 12788192

IUPAC3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc(C2CC(=O)CCC2C)c(O)c1
InChIInChI=1S/C22H34O2/c1-5-6-7-8-13-22(3,4)17-10-12-19(21(24)14-17)20-15-18(23)11-9-16(20)2/h10,12,14,16,20,24H,5-9,11,13,15H2,1-4H3
InChIKeyUTNRZQORLJABCZ-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.11
Rot. Bonds7

About 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one

3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one (PubChem CID 12788192) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
PubChem CID12788192
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc(C2CC(=O)CCC2C)c(O)c1
InChIInChI=1S/C22H34O2/c1-5-6-7-8-13-22(3,4)17-10-12-19(21(24)14-17)20-15-18(23)11-9-16(20)2/h10,12,14,16,20,24H,5-9,11,13,15H2,1-4H3
InChIKeyUTNRZQORLJABCZ-UHFFFAOYSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.11
H-Bond Donors ≤ 51
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 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one?
The IUPAC name of 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one (CID 12788192) is 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one is CCCCCCC(C)(C)c1ccc(C2CC(=O)CCC2C)c(O)c1.
What is the InChIKey of 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one?
The InChIKey is UTNRZQORLJABCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-5-6-7-8-13-22(3,4)17-10-12-19(21(24)14-17)20-15-18(23)11-9-16(20)2/h10,12,14,16,20,24H,5-9,11,13,15H2,1-4H3.
What are the key properties of 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one?
3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one has a molecular weight of 330.51 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]-4-methylcyclohexan-1-one is sourced from PubChem (CID 12788192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).