2-octylheptanedioic acid

C15H28O4 — CID 14718571

IUPAC2-octylheptanedioic acid
SMILESCCCCCCCCC(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C15H28O4/c1-2-3-4-5-6-7-10-13(15(18)19)11-8-9-12-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)
InChIKeyJVGMXPAOWRZYPC-UHFFFAOYSA-N
MW272.38 g/mol
LogP4.08
Rot. Bonds13

About 2-octylheptanedioic acid

2-octylheptanedioic acid (PubChem CID 14718571) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-octylheptanedioic acid.

Molecular Properties

Compound Name2-octylheptanedioic acid
PubChem CID14718571
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-octylheptanedioic acid
SMILESCCCCCCCCC(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C15H28O4/c1-2-3-4-5-6-7-10-13(15(18)19)11-8-9-12-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)
InChIKeyJVGMXPAOWRZYPC-UHFFFAOYSA-N
XLogP4.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 54.08
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

dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
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-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-heptylpentanedioic acid
CID 18353896
2,5-dioctyldecanedioic acid
CID 57235020
icosane-1,3,7-tricarboxylic acid
CID 141268495

Frequently Asked Questions

What is the IUPAC name of 2-octylheptanedioic acid?
The IUPAC name of 2-octylheptanedioic acid (CID 14718571) is 2-octylheptanedioic acid.
What is the SMILES notation for 2-octylheptanedioic acid?
The canonical SMILES for 2-octylheptanedioic acid is CCCCCCCCC(CCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-octylheptanedioic acid?
The InChIKey is JVGMXPAOWRZYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-2-3-4-5-6-7-10-13(15(18)19)11-8-9-12-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-octylheptanedioic acid?
2-octylheptanedioic acid has a molecular weight of 272.38 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylheptanedioic acid is sourced from PubChem (CID 14718571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).