(E)-6-methoxy-3-methylhept-2-en-4-one

C9H16O2 — CID 134972532

IUPAC(E)-6-methoxy-3-methylhept-2-en-4-one
SMILESC/C=C(\C)C(=O)CC(C)OC
InChIInChI=1S/C9H16O2/c1-5-7(2)9(10)6-8(3)11-4/h5,8H,6H2,1-4H3/b7-5+
InChIKeyLMPRQUQHSJMCJZ-FNORWQNLSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds4

About (E)-6-methoxy-3-methylhept-2-en-4-one

(E)-6-methoxy-3-methylhept-2-en-4-one (PubChem CID 134972532) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-6-methoxy-3-methylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-6-methoxy-3-methylhept-2-en-4-one
PubChem CID134972532
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-6-methoxy-3-methylhept-2-en-4-one
SMILESC/C=C(\C)C(=O)CC(C)OC
InChIInChI=1S/C9H16O2/c1-5-7(2)9(10)6-8(3)11-4/h5,8H,6H2,1-4H3/b7-5+
InChIKeyLMPRQUQHSJMCJZ-FNORWQNLSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methoxy-2-methylcyclopent-2-en-1-one
CID 11018868
1-Methoxy-5-methylhex-4-en-3-one
CID 12429315
Geranylmethylather
CID 129641591
3-Methyl-7-methoxyhept-3-en-5-one
CID 129787313
3-Ethyl-7-methoxyhept-3-en-5-one
CID 129787385
4-Methoxy-2-(2-methylprop-1-enyl)cyclopent-2-en-1-one
CID 130037748
1-(1,3,5-Cycloheptatrien-1-yl)-3-methoxy-1-propanone
CID 15353171
5-Methoxy-2-methylhex-1-en-3-one
CID 12576430
5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
(4-Methyl-5-oxocyclohex-3-en-1-yl) butanoate
CID 18951499
4-(6-Methylhept-5-en-2-yloxy)butan-2-one
CID 21515997
(6-Methyl-4-oxohept-5-en-2-yl) acetate
CID 53974436

Frequently Asked Questions

What is the IUPAC name of (E)-6-methoxy-3-methylhept-2-en-4-one?
The IUPAC name of (E)-6-methoxy-3-methylhept-2-en-4-one (CID 134972532) is (E)-6-methoxy-3-methylhept-2-en-4-one.
What is the SMILES notation for (E)-6-methoxy-3-methylhept-2-en-4-one?
The canonical SMILES for (E)-6-methoxy-3-methylhept-2-en-4-one is C/C=C(\C)C(=O)CC(C)OC.
What is the InChIKey of (E)-6-methoxy-3-methylhept-2-en-4-one?
The InChIKey is LMPRQUQHSJMCJZ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7(2)9(10)6-8(3)11-4/h5,8H,6H2,1-4H3/b7-5+.
What are the key properties of (E)-6-methoxy-3-methylhept-2-en-4-one?
(E)-6-methoxy-3-methylhept-2-en-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methoxy-3-methylhept-2-en-4-one is sourced from PubChem (CID 134972532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).