3-methylidenehexanoic acid

C7H12O2 — CID 13159263

IUPAC3-methylidenehexanoic acid
SMILESC=C(CCC)CC(=O)O
InChIInChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyZAXXTXNUKUKYJT-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.82
Rot. Bonds4

About 3-methylidenehexanoic acid

3-methylidenehexanoic acid (PubChem CID 13159263) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-methylidenehexanoic acid.

Molecular Properties

Compound Name3-methylidenehexanoic acid
PubChem CID13159263
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-methylidenehexanoic acid
SMILESC=C(CCC)CC(=O)O
InChIInChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyZAXXTXNUKUKYJT-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylideneheptanoic acid
CID 13159262
3-methylidenetetradecanoic acid
CID 89137857
2-methyl-4-methylidenehept-1-ene
CID 58948030
bis(3-oxohexanoic acid);silane
CID 175228530
4,7-dimethylidenedecane
CID 543440
butanoic acid;zirconium
CID 87090666
butanoic acid;mercury
CID 87059277
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;dihydrochloride
CID 173423767

Frequently Asked Questions

What is the IUPAC name of 3-methylidenehexanoic acid?
The IUPAC name of 3-methylidenehexanoic acid (CID 13159263) is 3-methylidenehexanoic acid.
What is the SMILES notation for 3-methylidenehexanoic acid?
The canonical SMILES for 3-methylidenehexanoic acid is C=C(CCC)CC(=O)O.
What is the InChIKey of 3-methylidenehexanoic acid?
The InChIKey is ZAXXTXNUKUKYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h2-5H2,1H3,(H,8,9).
What are the key properties of 3-methylidenehexanoic acid?
3-methylidenehexanoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenehexanoic acid is sourced from PubChem (CID 13159263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).