2-octyltridecanedioic acid

C21H40O4 — CID 4026101

IUPAC2-octyltridecanedioic acid
SMILESCCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyKGDFFRUWAGMXRB-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.42
Rot. Bonds19

About 2-octyltridecanedioic acid

2-octyltridecanedioic acid (PubChem CID 4026101) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2-octyltridecanedioic acid.

Molecular Properties

Compound Name2-octyltridecanedioic acid
PubChem CID4026101
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name2-octyltridecanedioic acid
SMILESCCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyKGDFFRUWAGMXRB-UHFFFAOYSA-N
XLogP6.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.42
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-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-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-octyltridecanedioic acid?
The IUPAC name of 2-octyltridecanedioic acid (CID 4026101) is 2-octyltridecanedioic acid.
What is the SMILES notation for 2-octyltridecanedioic acid?
The canonical SMILES for 2-octyltridecanedioic acid is CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-octyltridecanedioic acid?
The InChIKey is KGDFFRUWAGMXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-octyltridecanedioic acid?
2-octyltridecanedioic acid has a molecular weight of 356.55 g/mol, XLogP of 6.42, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyltridecanedioic acid is sourced from PubChem (CID 4026101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).