2-methyloct-2-en-4-one

C9H16O — CID 29838

IUPAC2-methyloct-2-en-4-one
SMILESCCCCC(=O)C=C(C)C
InChIInChI=1S/C9H16O/c1-4-5-6-9(10)7-8(2)3/h7H,4-6H2,1-3H3
InChIKeyXKTQVJODAZKGGU-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds4

About 2-methyloct-2-en-4-one

2-methyloct-2-en-4-one (PubChem CID 29838) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-methyloct-2-en-4-one.

Molecular Properties

Compound Name2-methyloct-2-en-4-one
PubChem CID29838
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-methyloct-2-en-4-one
SMILESCCCCC(=O)C=C(C)C
InChIInChI=1S/C9H16O/c1-4-5-6-9(10)7-8(2)3/h7H,4-6H2,1-3H3
InChIKeyXKTQVJODAZKGGU-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-methylhept-2-en-4-one
CID 116553411
3-ethylnon-3-en-5-one
CID 14567344
(Z)-12-methylhenicos-11-en-10-one
CID 122379193
non-3-ene-2,5-dione
CID 71327386
ethyl 9-methyl-7-oxodec-8-enoate
CID 24976215
2-methyl-7-methylsulfonylhept-2-en-4-one
CID 103455452
3-hydroxy-2-methylnon-3-en-5-one
CID 140897674
N-ethyl-6-methyl-4-oxohept-5-enamide
CID 90339098
2-methyl-4-oxotridec-2-enamide
CID 141089964
(Z)-7-hydroxyhexacos-7-en-9-one
CID 122377980
(Z)-11-hydroxynonadec-10-en-9-one
CID 58983053
1,1-diphenylhept-1-en-3-one
CID 69091035

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-2-en-4-one?
The IUPAC name of 2-methyloct-2-en-4-one (CID 29838) is 2-methyloct-2-en-4-one.
What is the SMILES notation for 2-methyloct-2-en-4-one?
The canonical SMILES for 2-methyloct-2-en-4-one is CCCCC(=O)C=C(C)C.
What is the InChIKey of 2-methyloct-2-en-4-one?
The InChIKey is XKTQVJODAZKGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-5-6-9(10)7-8(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 2-methyloct-2-en-4-one?
2-methyloct-2-en-4-one has a molecular weight of 140.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-2-en-4-one is sourced from PubChem (CID 29838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).