6-methyl-3-methylideneoxepan-2-one

C8H12O2 — CID 59460121

IUPAC6-methyl-3-methylideneoxepan-2-one
SMILESC=C1CCC(C)COC1=O
InChIInChI=1S/C8H12O2/c1-6-3-4-7(2)8(9)10-5-6/h6H,2-5H2,1H3
InChIKeyTWLVKBRTJCXEPV-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds

About 6-methyl-3-methylideneoxepan-2-one

6-methyl-3-methylideneoxepan-2-one (PubChem CID 59460121) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 6-methyl-3-methylideneoxepan-2-one.

Molecular Properties

Compound Name6-methyl-3-methylideneoxepan-2-one
PubChem CID59460121
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name6-methyl-3-methylideneoxepan-2-one
SMILESC=C1CCC(C)COC1=O
InChIInChI=1S/C8H12O2/c1-6-3-4-7(2)8(9)10-5-6/h6H,2-5H2,1H3
InChIKeyTWLVKBRTJCXEPV-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylideneoxepan-2-one?
The IUPAC name of 6-methyl-3-methylideneoxepan-2-one (CID 59460121) is 6-methyl-3-methylideneoxepan-2-one.
What is the SMILES notation for 6-methyl-3-methylideneoxepan-2-one?
The canonical SMILES for 6-methyl-3-methylideneoxepan-2-one is C=C1CCC(C)COC1=O.
What is the InChIKey of 6-methyl-3-methylideneoxepan-2-one?
The InChIKey is TWLVKBRTJCXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6-3-4-7(2)8(9)10-5-6/h6H,2-5H2,1H3.
What are the key properties of 6-methyl-3-methylideneoxepan-2-one?
6-methyl-3-methylideneoxepan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylideneoxepan-2-one is sourced from PubChem (CID 59460121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).