3-methylideneoctan-4-one

C9H16O — CID 11815902

IUPAC3-methylideneoctan-4-one
SMILESC=C(CC)C(=O)CCCC
InChIInChI=1S/C9H16O/c1-4-6-7-9(10)8(3)5-2/h3-7H2,1-2H3
InChIKeySXQNNNMCZMIEMU-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds5

About 3-methylideneoctan-4-one

3-methylideneoctan-4-one (PubChem CID 11815902) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methylideneoctan-4-one.

Molecular Properties

Compound Name3-methylideneoctan-4-one
PubChem CID11815902
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methylideneoctan-4-one
SMILESC=C(CC)C(=O)CCCC
InChIInChI=1S/C9H16O/c1-4-6-7-9(10)8(3)5-2/h3-7H2,1-2H3
InChIKeySXQNNNMCZMIEMU-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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

11-methylidenetricosan-12-one
CID 146586592
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
9-methyl-6-methylidenedecan-5-one
CID 139998322
lead(2+);bis(2-methylidenehexanoate)
CID 88789371
zinc bis(2-methylidenehexanoate)
CID 122669315
2-methylidenehexanoic acid;zinc
CID 174824467
8-methylideneheptadecane-7,11-dione
CID 12950270
4,5-dibutyloct-4-ene-3,6-dione
CID 142732259
4-methylideneheptan-3-one
CID 13485259
heptane;2-methylpent-1-en-3-one
CID 142189704
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenehexanoylazanide;terbium
CID 175783049

Frequently Asked Questions

What is the IUPAC name of 3-methylideneoctan-4-one?
The IUPAC name of 3-methylideneoctan-4-one (CID 11815902) is 3-methylideneoctan-4-one.
What is the SMILES notation for 3-methylideneoctan-4-one?
The canonical SMILES for 3-methylideneoctan-4-one is C=C(CC)C(=O)CCCC.
What is the InChIKey of 3-methylideneoctan-4-one?
The InChIKey is SXQNNNMCZMIEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-7-9(10)8(3)5-2/h3-7H2,1-2H3.
What are the key properties of 3-methylideneoctan-4-one?
3-methylideneoctan-4-one has a molecular weight of 140.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoctan-4-one is sourced from PubChem (CID 11815902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).