3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one

C12H20O2 — CID 20501815

IUPAC3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one
SMILESC=CC(CC=C(C)C)(COC)C(C)=O
InChIInChI=1S/C12H20O2/c1-6-12(9-14-5,11(4)13)8-7-10(2)3/h6-7H,1,8-9H2,2-5H3
InChIKeyKBNXSUBEBSPHTP-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds6

About 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one

3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one (PubChem CID 20501815) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one
PubChem CID20501815
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one
SMILESC=CC(CC=C(C)C)(COC)C(C)=O
InChIInChI=1S/C12H20O2/c1-6-12(9-14-5,11(4)13)8-7-10(2)3/h6-7H,1,8-9H2,2-5H3
InChIKeyKBNXSUBEBSPHTP-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
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

4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
1-[1-(Methoxymethyl)cyclopent-3-en-1-yl]ethan-1-one
CID 146155620
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
(5E)-8,8-bis(methoxymethyl)undeca-5,10-dien-2-one
CID 102155837
ethyl (4E)-2-acetyl-2-methylocta-4,7-dienoate
CID 134900641
Methyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate
CID 357478
(Z)-4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 5363858
ethyl (2E)-1-acetyl-2-pentylidenecyclopropane-1-carboxylate
CID 12168286
Ethyl 2-acetyl-2-but-2-enylhex-4-enoate
CID 539614
(E)-3-(1-methoxyethenyl)hept-5-en-2-one
CID 20372131

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one?
The IUPAC name of 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one (CID 20501815) is 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one.
What is the SMILES notation for 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one?
The canonical SMILES for 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one is C=CC(CC=C(C)C)(COC)C(C)=O.
What is the InChIKey of 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one?
The InChIKey is KBNXSUBEBSPHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-12(9-14-5,11(4)13)8-7-10(2)3/h6-7H,1,8-9H2,2-5H3.
What are the key properties of 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one?
3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-(methoxymethyl)-6-methylhept-5-en-2-one is sourced from PubChem (CID 20501815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).