6-methylhept-6-en-3-one

C8H14O — CID 19789134

IUPAC6-methylhept-6-en-3-one
SMILESC=C(C)CCC(=O)CC
InChIInChI=1S/C8H14O/c1-4-8(9)6-5-7(2)3/h2,4-6H2,1,3H3
InChIKeyWELSHTLLGUXPLG-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds4

About 6-methylhept-6-en-3-one

6-methylhept-6-en-3-one (PubChem CID 19789134) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 6-methylhept-6-en-3-one.

Molecular Properties

Compound Name6-methylhept-6-en-3-one
PubChem CID19789134
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name6-methylhept-6-en-3-one
SMILESC=C(C)CCC(=O)CC
InChIInChI=1S/C8H14O/c1-4-8(9)6-5-7(2)3/h2,4-6H2,1,3H3
InChIKeyWELSHTLLGUXPLG-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylhept-6-en-3-one?
The IUPAC name of 6-methylhept-6-en-3-one (CID 19789134) is 6-methylhept-6-en-3-one.
What is the SMILES notation for 6-methylhept-6-en-3-one?
The canonical SMILES for 6-methylhept-6-en-3-one is C=C(C)CCC(=O)CC.
What is the InChIKey of 6-methylhept-6-en-3-one?
The InChIKey is WELSHTLLGUXPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-8(9)6-5-7(2)3/h2,4-6H2,1,3H3.
What are the key properties of 6-methylhept-6-en-3-one?
6-methylhept-6-en-3-one has a molecular weight of 126.20 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-6-en-3-one is sourced from PubChem (CID 19789134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).