3-methoxyhept-6-en-2-one

C8H14O2 — CID 45085639

IUPAC3-methoxyhept-6-en-2-one
SMILESC=CCCC(OC)C(C)=O
InChIInChI=1S/C8H14O2/c1-4-5-6-8(10-3)7(2)9/h4,8H,1,5-6H2,2-3H3
InChIKeyDNQDSRGYVQDDGY-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds5

About 3-methoxyhept-6-en-2-one

3-methoxyhept-6-en-2-one (PubChem CID 45085639) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-methoxyhept-6-en-2-one.

Molecular Properties

Compound Name3-methoxyhept-6-en-2-one
PubChem CID45085639
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-methoxyhept-6-en-2-one
SMILESC=CCCC(OC)C(C)=O
InChIInChI=1S/C8H14O2/c1-4-5-6-8(10-3)7(2)9/h4,8H,1,5-6H2,2-3H3
InChIKeyDNQDSRGYVQDDGY-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl 2-methoxyhex-5-enoate
CID 118444828
[(2E)-3-methylocta-2,7-dien-4-yl] acetate
CID 11789853
6-methoxynon-1-en-5-one
CID 116708016
3-methoxy-8-methylnonan-2-one
CID 87291086
3-methoxypentan-2-one
CID 58979809
methane;3-methoxypentan-2-one
CID 158529059
CID 102329939
CID 102329939
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
2-(methoxymethyl)hex-5-enoic acid
CID 146545630
methyl 3-methylhept-6-enoate
CID 19865945
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
1-acetyloxyhex-5-enyl acetate
CID 15000176

Frequently Asked Questions

What is the IUPAC name of 3-methoxyhept-6-en-2-one?
The IUPAC name of 3-methoxyhept-6-en-2-one (CID 45085639) is 3-methoxyhept-6-en-2-one.
What is the SMILES notation for 3-methoxyhept-6-en-2-one?
The canonical SMILES for 3-methoxyhept-6-en-2-one is C=CCCC(OC)C(C)=O.
What is the InChIKey of 3-methoxyhept-6-en-2-one?
The InChIKey is DNQDSRGYVQDDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-6-8(10-3)7(2)9/h4,8H,1,5-6H2,2-3H3.
What are the key properties of 3-methoxyhept-6-en-2-one?
3-methoxyhept-6-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyhept-6-en-2-one is sourced from PubChem (CID 45085639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).