2-pentylpropanedioic acid

C8H14O4 — CID 12034

IUPAC2-pentylpropanedioic acid
SMILESCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyLAWHHRXCBUNWFI-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.35
Rot. Bonds6

About 2-pentylpropanedioic acid

2-pentylpropanedioic acid (PubChem CID 12034) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-pentylpropanedioic acid.

Molecular Properties

Compound Name2-pentylpropanedioic acid
PubChem CID12034
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-pentylpropanedioic acid
SMILESCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyLAWHHRXCBUNWFI-UHFFFAOYSA-N
XLogP1.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of 2-pentylpropanedioic acid?
The IUPAC name of 2-pentylpropanedioic acid (CID 12034) is 2-pentylpropanedioic acid.
What is the SMILES notation for 2-pentylpropanedioic acid?
The canonical SMILES for 2-pentylpropanedioic acid is CCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-pentylpropanedioic acid?
The InChIKey is LAWHHRXCBUNWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-pentylpropanedioic acid?
2-pentylpropanedioic acid has a molecular weight of 174.20 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylpropanedioic acid is sourced from PubChem (CID 12034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).