(E)-7-methoxy-3-methylhept-5-en-2-one

C9H16O2 — CID 59550367

IUPAC(E)-7-methoxy-3-methylhept-5-en-2-one
SMILESCOC/C=C/CC(C)C(C)=O
InChIInChI=1S/C9H16O2/c1-8(9(2)10)6-4-5-7-11-3/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyIXFUDAWQSQUTKG-SNAWJCMRSA-N
MW156.22 g/mol
LogP1.80
Rot. Bonds5

About (E)-7-methoxy-3-methylhept-5-en-2-one

(E)-7-methoxy-3-methylhept-5-en-2-one (PubChem CID 59550367) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-7-methoxy-3-methylhept-5-en-2-one.

Molecular Properties

Compound Name(E)-7-methoxy-3-methylhept-5-en-2-one
PubChem CID59550367
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-7-methoxy-3-methylhept-5-en-2-one
SMILESCOC/C=C/CC(C)C(C)=O
InChIInChI=1S/C9H16O2/c1-8(9(2)10)6-4-5-7-11-3/h4-5,8H,6-7H2,1-3H3/b5-4+
InChIKeyIXFUDAWQSQUTKG-SNAWJCMRSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.80
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)-7-methoxy-3-methylhept-5-en-2-one?
The IUPAC name of (E)-7-methoxy-3-methylhept-5-en-2-one (CID 59550367) is (E)-7-methoxy-3-methylhept-5-en-2-one.
What is the SMILES notation for (E)-7-methoxy-3-methylhept-5-en-2-one?
The canonical SMILES for (E)-7-methoxy-3-methylhept-5-en-2-one is COC/C=C/CC(C)C(C)=O.
What is the InChIKey of (E)-7-methoxy-3-methylhept-5-en-2-one?
The InChIKey is IXFUDAWQSQUTKG-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(9(2)10)6-4-5-7-11-3/h4-5,8H,6-7H2,1-3H3/b5-4+.
What are the key properties of (E)-7-methoxy-3-methylhept-5-en-2-one?
(E)-7-methoxy-3-methylhept-5-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methoxy-3-methylhept-5-en-2-one is sourced from PubChem (CID 59550367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).