(E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one

C19H28O2 — CID 163319746

IUPAC(E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one
SMILESC/C=C(\C)CC[C@@H](CC(C)=O)OCc1ccc(C)c(C)c1
InChIInChI=1S/C19H28O2/c1-6-14(2)7-10-19(12-17(5)20)21-13-18-9-8-15(3)16(4)11-18/h6,8-9,11,19H,7,10,12-13H2,1-5H3/b14-6+/t19-/m0/s1
InChIKeyHCCYCXDQFANPKA-CXPVQLEGSA-N
MW288.43 g/mol
LogP4.91
Rot. Bonds8

About (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one

(E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one (PubChem CID 163319746) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one.

Molecular Properties

Compound Name(E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one
PubChem CID163319746
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one
SMILESC/C=C(\C)CC[C@@H](CC(C)=O)OCc1ccc(C)c(C)c1
InChIInChI=1S/C19H28O2/c1-6-14(2)7-10-19(12-17(5)20)21-13-18-9-8-15(3)16(4)11-18/h6,8-9,11,19H,7,10,12-13H2,1-5H3/b14-6+/t19-/m0/s1
InChIKeyHCCYCXDQFANPKA-CXPVQLEGSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one?
The IUPAC name of (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one (CID 163319746) is (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one.
What is the SMILES notation for (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one?
The canonical SMILES for (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one is C/C=C(\C)CC[C@@H](CC(C)=O)OCc1ccc(C)c(C)c1.
What is the InChIKey of (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one?
The InChIKey is HCCYCXDQFANPKA-CXPVQLEGSA-N. The full InChI is InChI=1S/C19H28O2/c1-6-14(2)7-10-19(12-17(5)20)21-13-18-9-8-15(3)16(4)11-18/h6,8-9,11,19H,7,10,12-13H2,1-5H3/b14-6+/t19-/m0/s1.
What are the key properties of (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one?
(E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one has a molecular weight of 288.43 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(3,4-dimethylphenyl)methoxy]-7-methylnon-7-en-2-one is sourced from PubChem (CID 163319746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).