2-octylpropanedioic acid

C11H20O4 — CID 12972

IUPAC2-octylpropanedioic acid
SMILESCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyQJGNSTCICFBACB-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.52
Rot. Bonds9

About 2-octylpropanedioic acid

2-octylpropanedioic acid (PubChem CID 12972) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-octylpropanedioic acid.

Molecular Properties

Compound Name2-octylpropanedioic acid
PubChem CID12972
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-octylpropanedioic acid
SMILESCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyQJGNSTCICFBACB-UHFFFAOYSA-N
XLogP2.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-nonacosylpropanedioic acid
CID 19851286
2-icosylpropanedioic acid
CID 11582738
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
trilithium;2-octylpropanedioic acid;borate
CID 175907806
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234

Frequently Asked Questions

What is the IUPAC name of 2-octylpropanedioic acid?
The IUPAC name of 2-octylpropanedioic acid (CID 12972) is 2-octylpropanedioic acid.
What is the SMILES notation for 2-octylpropanedioic acid?
The canonical SMILES for 2-octylpropanedioic acid is CCCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-octylpropanedioic acid?
The InChIKey is QJGNSTCICFBACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-octylpropanedioic acid?
2-octylpropanedioic acid has a molecular weight of 216.28 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylpropanedioic acid is sourced from PubChem (CID 12972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).