2-(oxomethylidene)hexanoic acid

C7H10O3 — CID 54172155

IUPAC2-(oxomethylidene)hexanoic acid
SMILESCCCCC(=C=O)C(=O)O
InChIInChI=1S/C7H10O3/c1-2-3-4-6(5-8)7(9)10/h2-4H2,1H3,(H,9,10)
InChIKeyOVTUYOQJSSHROF-UHFFFAOYSA-N
MW142.15 g/mol
LogP1.02
Rot. Bonds4

About 2-(oxomethylidene)hexanoic acid

2-(oxomethylidene)hexanoic acid (PubChem CID 54172155) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-(oxomethylidene)hexanoic acid.

Molecular Properties

Compound Name2-(oxomethylidene)hexanoic acid
PubChem CID54172155
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2-(oxomethylidene)hexanoic acid
SMILESCCCCC(=C=O)C(=O)O
InChIInChI=1S/C7H10O3/c1-2-3-4-6(5-8)7(9)10/h2-4H2,1H3,(H,9,10)
InChIKeyOVTUYOQJSSHROF-UHFFFAOYSA-N
XLogP1.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper;2-oxohexanoic acid
CID 88811226
oxalic acid;pentane
CID 158926498
lanthanum;pentanoic acid
CID 88604988
CID 159436476
CID 159436476
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531
pentanoic acid;stannane
CID 173249748
oxalonitrile;pentanoic acid
CID 160836976
carbonic acid;2,3-dimethylhept-2-ene
CID 159232241
2-(hydroxymethylidene)hexanoic acid
CID 87593168
2-methylidenehexanoic acid;zinc
CID 174824467
icosane;oxalic acid
CID 175691290

Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)hexanoic acid?
The IUPAC name of 2-(oxomethylidene)hexanoic acid (CID 54172155) is 2-(oxomethylidene)hexanoic acid.
What is the SMILES notation for 2-(oxomethylidene)hexanoic acid?
The canonical SMILES for 2-(oxomethylidene)hexanoic acid is CCCCC(=C=O)C(=O)O.
What is the InChIKey of 2-(oxomethylidene)hexanoic acid?
The InChIKey is OVTUYOQJSSHROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-2-3-4-6(5-8)7(9)10/h2-4H2,1H3,(H,9,10).
What are the key properties of 2-(oxomethylidene)hexanoic acid?
2-(oxomethylidene)hexanoic acid has a molecular weight of 142.15 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)hexanoic acid is sourced from PubChem (CID 54172155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).