3-methoxyoct-7-en-2-one

C9H16O2 — CID 11019112

IUPAC3-methoxyoct-7-en-2-one
SMILESC=CCCCC(OC)C(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-9(11-3)8(2)10/h4,9H,1,5-7H2,2-3H3
InChIKeyGINHLYJIIWOZSZ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds6

About 3-methoxyoct-7-en-2-one

3-methoxyoct-7-en-2-one (PubChem CID 11019112) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methoxyoct-7-en-2-one.

Molecular Properties

Compound Name3-methoxyoct-7-en-2-one
PubChem CID11019112
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methoxyoct-7-en-2-one
SMILESC=CCCCC(OC)C(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-9(11-3)8(2)10/h4,9H,1,5-7H2,2-3H3
InChIKeyGINHLYJIIWOZSZ-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4Z,8Z)-12-methoxycyclododeca-4,8-dien-1-one
CID 20071260
1-(3-But-3-enyloxiran-2-yl)ethanone
CID 10630577
3-Propan-2-yloxyoct-7-en-2-one
CID 15415823
2-Pent-4-enyloxetan-3-one
CID 46863014
1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone
CID 93497905
(4Z)-8-methoxycyclooct-4-en-1-one
CID 101173369
1-Methoxyoct-7-ene-2,4-dione
CID 14987394
(4Z,8Z)-12-pentoxycyclododeca-4,8-dien-1-one
CID 20071251
6-Hepten-2-one, 3-methoxy-
CID 45085639
12-Pentyloxy-4,8-cyclododecadien-1-one
CID 53660533
12-Methoxycyclododeca-4,8-dien-1-one
CID 54397025
3-Hydroxyoct-7-en-2-one
CID 57580356

Frequently Asked Questions

What is the IUPAC name of 3-methoxyoct-7-en-2-one?
The IUPAC name of 3-methoxyoct-7-en-2-one (CID 11019112) is 3-methoxyoct-7-en-2-one.
What is the SMILES notation for 3-methoxyoct-7-en-2-one?
The canonical SMILES for 3-methoxyoct-7-en-2-one is C=CCCCC(OC)C(C)=O.
What is the InChIKey of 3-methoxyoct-7-en-2-one?
The InChIKey is GINHLYJIIWOZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-7-9(11-3)8(2)10/h4,9H,1,5-7H2,2-3H3.
What are the key properties of 3-methoxyoct-7-en-2-one?
3-methoxyoct-7-en-2-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 3-methoxyoct-7-en-2-one is sourced from PubChem (CID 11019112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).