(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one

C15H20O2 — CID 16743815

IUPAC(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](C)c1ccc(O)c(C)c1
InChIInChI=1S/C15H20O2/c1-10(2)7-14(16)9-11(3)13-5-6-15(17)12(4)8-13/h5-8,11,17H,9H2,1-4H3/t11-/m0/s1
InChIKeyIBJADFSTHKILPU-NSHDSACASA-N
MW232.32 g/mol
LogP3.73
Rot. Bonds4

About (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one

(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one (PubChem CID 16743815) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one
PubChem CID16743815
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)C[C@H](C)c1ccc(O)c(C)c1
InChIInChI=1S/C15H20O2/c1-10(2)7-14(16)9-11(3)13-5-6-15(17)12(4)8-13/h5-8,11,17H,9H2,1-4H3/t11-/m0/s1
InChIKeyIBJADFSTHKILPU-NSHDSACASA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one?
The IUPAC name of (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one (CID 16743815) is (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one.
What is the SMILES notation for (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one?
The canonical SMILES for (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one is CC(C)=CC(=O)C[C@H](C)c1ccc(O)c(C)c1.
What is the InChIKey of (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one?
The InChIKey is IBJADFSTHKILPU-NSHDSACASA-N. The full InChI is InChI=1S/C15H20O2/c1-10(2)7-14(16)9-11(3)13-5-6-15(17)12(4)8-13/h5-8,11,17H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one?
(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one has a molecular weight of 232.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one is sourced from PubChem (CID 16743815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).