2-(2-butyltetradecyl)propanedioic acid

C21H40O4 — CID 174968707

IUPAC2-(2-butyltetradecyl)propanedioic acid
SMILESCCCCCCCCCCCCC(CCCC)CC(C(=O)O)C(=O)O
InChIInChI=1S/C21H40O4/c1-3-5-7-8-9-10-11-12-13-14-16-18(15-6-4-2)17-19(20(22)23)21(24)25/h18-19H,3-17H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyBJGSKDWXLPMZCS-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.28
Rot. Bonds18

About 2-(2-butyltetradecyl)propanedioic acid

2-(2-butyltetradecyl)propanedioic acid (PubChem CID 174968707) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2-(2-butyltetradecyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-butyltetradecyl)propanedioic acid
PubChem CID174968707
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name2-(2-butyltetradecyl)propanedioic acid
SMILESCCCCCCCCCCCCC(CCCC)CC(C(=O)O)C(=O)O
InChIInChI=1S/C21H40O4/c1-3-5-7-8-9-10-11-12-13-14-16-18(15-6-4-2)17-19(20(22)23)21(24)25/h18-19H,3-17H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyBJGSKDWXLPMZCS-UHFFFAOYSA-N
XLogP6.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.28
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

calcium;2-(2-butyldodecyl)propanedioic acid;hydride
CID 174967651
sodium;2-(2-heptyltetradecyl)propanedioic acid;hydride
CID 175226283
magnesium;hydride;2-(2-pentyltetradecyl)propanedioic acid
CID 174967520
sodium;hydride;2-(2-propyltetradecyl)propanedioic acid
CID 174968853
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-butyl-4-hexyldodecanoic acid
CID 154499879
2-(8-methyl-2-propylnonyl)propanedioic acid
CID 18769237
magnesium 2-(2-pentyltetradecyl)propanedioate
CID 175226063
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyltetradecyl)propanedioic acid?
The IUPAC name of 2-(2-butyltetradecyl)propanedioic acid (CID 174968707) is 2-(2-butyltetradecyl)propanedioic acid.
What is the SMILES notation for 2-(2-butyltetradecyl)propanedioic acid?
The canonical SMILES for 2-(2-butyltetradecyl)propanedioic acid is CCCCCCCCCCCCC(CCCC)CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-butyltetradecyl)propanedioic acid?
The InChIKey is BJGSKDWXLPMZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-5-7-8-9-10-11-12-13-14-16-18(15-6-4-2)17-19(20(22)23)21(24)25/h18-19H,3-17H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(2-butyltetradecyl)propanedioic acid?
2-(2-butyltetradecyl)propanedioic acid has a molecular weight of 356.55 g/mol, XLogP of 6.28, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyltetradecyl)propanedioic acid is sourced from PubChem (CID 174968707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).