2-methylidene-7-oxooctanoic acid

C9H14O3 — CID 87625234

IUPAC2-methylidene-7-oxooctanoic acid
SMILESC=C(CCCCC(C)=O)C(=O)O
InChIInChI=1S/C9H14O3/c1-7(9(11)12)5-3-4-6-8(2)10/h1,3-6H2,2H3,(H,11,12)
InChIKeyPLSKVSQDYFTVHE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.78
Rot. Bonds6

About 2-methylidene-7-oxooctanoic acid

2-methylidene-7-oxooctanoic acid (PubChem CID 87625234) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methylidene-7-oxooctanoic acid.

Molecular Properties

Compound Name2-methylidene-7-oxooctanoic acid
PubChem CID87625234
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-methylidene-7-oxooctanoic acid
SMILESC=C(CCCCC(C)=O)C(=O)O
InChIInChI=1S/C9H14O3/c1-7(9(11)12)5-3-4-6-8(2)10/h1,3-6H2,2H3,(H,11,12)
InChIKeyPLSKVSQDYFTVHE-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,11-dimethylidenedodecanedioic acid
CID 20542368
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-methylidenehexanoic acid;zinc
CID 174824467
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
ethane;2-methylidenehexanoic acid
CID 162072915
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
19-methylicos-19-en-2-one
CID 170573260
7-(methylamino)-2-methylideneheptanoic acid
CID 118649610
(7R)-7-hydroxy-2-methylideneoctanoic acid
CID 158070673
5-chloro-2-methylidenepentanoic acid
CID 10953677
8-hydroxy-2-methylidenenonanoic acid
CID 54254175

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-7-oxooctanoic acid?
The IUPAC name of 2-methylidene-7-oxooctanoic acid (CID 87625234) is 2-methylidene-7-oxooctanoic acid.
What is the SMILES notation for 2-methylidene-7-oxooctanoic acid?
The canonical SMILES for 2-methylidene-7-oxooctanoic acid is C=C(CCCCC(C)=O)C(=O)O.
What is the InChIKey of 2-methylidene-7-oxooctanoic acid?
The InChIKey is PLSKVSQDYFTVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(9(11)12)5-3-4-6-8(2)10/h1,3-6H2,2H3,(H,11,12).
What are the key properties of 2-methylidene-7-oxooctanoic acid?
2-methylidene-7-oxooctanoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-7-oxooctanoic acid is sourced from PubChem (CID 87625234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).