7-methoxy-2-methylhept-1-en-3-one

C9H16O2 — CID 59537183

IUPAC7-methoxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCCCOC
InChIInChI=1S/C9H16O2/c1-8(2)9(10)6-4-5-7-11-3/h1,4-7H2,2-3H3
InChIKeyKNFNZOAJBASMBQ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds6

About 7-methoxy-2-methylhept-1-en-3-one

7-methoxy-2-methylhept-1-en-3-one (PubChem CID 59537183) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 7-methoxy-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name7-methoxy-2-methylhept-1-en-3-one
PubChem CID59537183
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name7-methoxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCCCOC
InChIInChI=1S/C9H16O2/c1-8(2)9(10)6-4-5-7-11-3/h1,4-7H2,2-3H3
InChIKeyKNFNZOAJBASMBQ-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(oxiran-2-yl)pent-1-en-3-one
CID 89090921
8-Methoxyoct-1-en-3-one
CID 20672825
(6-Methyl-5-oxohept-6-enyl) 2-methylprop-2-enoate
CID 20766163
6-Methoxy-2-methylhept-1-en-3-one
CID 21337066
8-Methoxy-3-methylideneoctan-2-one
CID 23393119
1,7-Dimethoxy-3,5-dimethylideneheptan-4-one
CID 54115998
(6-Methyl-5-oxohept-6-enyl) sulfite
CID 57002994
33-Methoxy-3-methylidenetritriacontan-2-one
CID 57553319
33-Methoxy-2-methyltritriacont-1-en-3-one
CID 57553325
28-Methoxy-2-methyloctacos-1-en-3-one
CID 57957212
6-Methoxy-3-methylidenehept-6-en-2-one
CID 58223532
2-Methyl-6-propan-2-yloxyhex-1-en-3-one
CID 58298905

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methylhept-1-en-3-one?
The IUPAC name of 7-methoxy-2-methylhept-1-en-3-one (CID 59537183) is 7-methoxy-2-methylhept-1-en-3-one.
What is the SMILES notation for 7-methoxy-2-methylhept-1-en-3-one?
The canonical SMILES for 7-methoxy-2-methylhept-1-en-3-one is C=C(C)C(=O)CCCCOC.
What is the InChIKey of 7-methoxy-2-methylhept-1-en-3-one?
The InChIKey is KNFNZOAJBASMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(2)9(10)6-4-5-7-11-3/h1,4-7H2,2-3H3.
What are the key properties of 7-methoxy-2-methylhept-1-en-3-one?
7-methoxy-2-methylhept-1-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methylhept-1-en-3-one is sourced from PubChem (CID 59537183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).