8-methoxyoct-1-en-3-one

C9H16O2 — CID 20672825

IUPAC8-methoxyoct-1-en-3-one
SMILESC=CC(=O)CCCCCOC
InChIInChI=1S/C9H16O2/c1-3-9(10)7-5-4-6-8-11-2/h3H,1,4-8H2,2H3
InChIKeyCDEMHXYZQODWMW-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds7

About 8-methoxyoct-1-en-3-one

8-methoxyoct-1-en-3-one (PubChem CID 20672825) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 8-methoxyoct-1-en-3-one.

Molecular Properties

Compound Name8-methoxyoct-1-en-3-one
PubChem CID20672825
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name8-methoxyoct-1-en-3-one
SMILESC=CC(=O)CCCCCOC
InChIInChI=1S/C9H16O2/c1-3-9(10)7-5-4-6-8-11-2/h3H,1,4-8H2,2H3
InChIKeyCDEMHXYZQODWMW-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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

(2Z)-1-oxacyclohexadec-2-en-4-one
CID 90000456
(E)-13-methoxytridec-2-en-4-one
CID 177854949
Ethyl 6-oxooct-7-enoate
CID 3264110
10-Undecenoic acid, 9-oxo-, methyl ester
CID 11127586
6-Oxo-7-octenoic acid methyl ester
CID 17959091
7-Methoxynon-1-en-3-one
CID 21501219
1-Methoxypentadec-14-en-5-one
CID 21588951
1-Methoxyhexadec-15-en-6-one
CID 21588952
8-Methoxy-3-methylideneoctan-2-one
CID 23393119
7-(5-Oxohept-6-enoxy)hept-1-en-3-one
CID 57277547
Propan-2-yl 7-oxonon-8-enoate
CID 58298917
6-Oxooct-7-enyl 2-methylpropanoate
CID 58298920

Frequently Asked Questions

What is the IUPAC name of 8-methoxyoct-1-en-3-one?
The IUPAC name of 8-methoxyoct-1-en-3-one (CID 20672825) is 8-methoxyoct-1-en-3-one.
What is the SMILES notation for 8-methoxyoct-1-en-3-one?
The canonical SMILES for 8-methoxyoct-1-en-3-one is C=CC(=O)CCCCCOC.
What is the InChIKey of 8-methoxyoct-1-en-3-one?
The InChIKey is CDEMHXYZQODWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-9(10)7-5-4-6-8-11-2/h3H,1,4-8H2,2H3.
What are the key properties of 8-methoxyoct-1-en-3-one?
8-methoxyoct-1-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxyoct-1-en-3-one is sourced from PubChem (CID 20672825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).