3-heptylpentanedioic acid

C12H22O4 — CID 14574131

IUPAC3-heptylpentanedioic acid
SMILESCCCCCCCC(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22O4/c1-2-3-4-5-6-7-10(8-11(13)14)9-12(15)16/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyXSLDOJQTVRALEP-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.91
Rot. Bonds10

About 3-heptylpentanedioic acid

3-heptylpentanedioic acid (PubChem CID 14574131) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-heptylpentanedioic acid.

Molecular Properties

Compound Name3-heptylpentanedioic acid
PubChem CID14574131
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-heptylpentanedioic acid
SMILESCCCCCCCC(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22O4/c1-2-3-4-5-6-7-10(8-11(13)14)9-12(15)16/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyXSLDOJQTVRALEP-UHFFFAOYSA-N
XLogP2.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-tetradecyloctadecanoic acid
CID 18954670
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-ethylhexadecanoic acid
CID 14298660
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-(3-aminopropyl)decanoic acid
CID 21259292
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
CID 159954799
3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
CID 87784731
3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol
CID 87784441
3-(3-acetamidopropyl)undecanoic acid
CID 21259482

Frequently Asked Questions

What is the IUPAC name of 3-heptylpentanedioic acid?
The IUPAC name of 3-heptylpentanedioic acid (CID 14574131) is 3-heptylpentanedioic acid.
What is the SMILES notation for 3-heptylpentanedioic acid?
The canonical SMILES for 3-heptylpentanedioic acid is CCCCCCCC(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-heptylpentanedioic acid?
The InChIKey is XSLDOJQTVRALEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-2-3-4-5-6-7-10(8-11(13)14)9-12(15)16/h10H,2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-heptylpentanedioic acid?
3-heptylpentanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylpentanedioic acid is sourced from PubChem (CID 14574131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).