2-octyltetradecanedioic acid

C22H42O4 — CID 21327661

IUPAC2-octyltetradecanedioic acid
SMILESCCCCCCCCC(CCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-2-3-4-5-11-14-17-20(22(25)26)18-15-12-9-7-6-8-10-13-16-19-21(23)24/h20H,2-19H2,1H3,(H,23,24)(H,25,26)
InChIKeyNFBJROYXMFTFMD-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.81
Rot. Bonds20

About 2-octyltetradecanedioic acid

2-octyltetradecanedioic acid (PubChem CID 21327661) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-octyltetradecanedioic acid.

Molecular Properties

Compound Name2-octyltetradecanedioic acid
PubChem CID21327661
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-octyltetradecanedioic acid
SMILESCCCCCCCCC(CCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-2-3-4-5-11-14-17-20(22(25)26)18-15-12-9-7-6-8-10-13-16-19-21(23)24/h20H,2-19H2,1H3,(H,23,24)(H,25,26)
InChIKeyNFBJROYXMFTFMD-UHFFFAOYSA-N
XLogP6.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.81
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-octylheptanedioic acid
CID 14718571
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-octyltetradecanedioic acid?
The IUPAC name of 2-octyltetradecanedioic acid (CID 21327661) is 2-octyltetradecanedioic acid.
What is the SMILES notation for 2-octyltetradecanedioic acid?
The canonical SMILES for 2-octyltetradecanedioic acid is CCCCCCCCC(CCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-octyltetradecanedioic acid?
The InChIKey is NFBJROYXMFTFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-2-3-4-5-11-14-17-20(22(25)26)18-15-12-9-7-6-8-10-13-16-19-21(23)24/h20H,2-19H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-octyltetradecanedioic acid?
2-octyltetradecanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.81, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyltetradecanedioic acid is sourced from PubChem (CID 21327661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).