2-heptylpentanedioic acid

C12H22O4 — CID 18353896

IUPAC2-heptylpentanedioic acid
SMILESCCCCCCCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-2-3-4-5-6-7-10(12(15)16)8-9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeySNWUWVXHRSBBPY-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.91
Rot. Bonds10

About 2-heptylpentanedioic acid

2-heptylpentanedioic acid (PubChem CID 18353896) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-heptylpentanedioic acid.

Molecular Properties

Compound Name2-heptylpentanedioic acid
PubChem CID18353896
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-heptylpentanedioic acid
SMILESCCCCCCCC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22O4/c1-2-3-4-5-6-7-10(12(15)16)8-9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeySNWUWVXHRSBBPY-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

icosane-1,3,7-tricarboxylic acid
CID 141268495
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-pentyldodecanoic acid
CID 18521426

Frequently Asked Questions

What is the IUPAC name of 2-heptylpentanedioic acid?
The IUPAC name of 2-heptylpentanedioic acid (CID 18353896) is 2-heptylpentanedioic acid.
What is the SMILES notation for 2-heptylpentanedioic acid?
The canonical SMILES for 2-heptylpentanedioic acid is CCCCCCCC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-heptylpentanedioic acid?
The InChIKey is SNWUWVXHRSBBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-2-3-4-5-6-7-10(12(15)16)8-9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-heptylpentanedioic acid?
2-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 2-heptylpentanedioic acid is sourced from PubChem (CID 18353896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).