3,4-dibutyloctadecanoic acid

C26H52O2 — CID 91161686

IUPAC3,4-dibutyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCC)C(CCCC)CC(=O)O
InChIInChI=1S/C26H52O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-24(20-8-5-2)25(21-9-6-3)23-26(27)28/h24-25H,4-23H2,1-3H3,(H,27,28)
InChIKeyRXUWPSJDTLZJRL-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.17
Rot. Bonds22

About 3,4-dibutyloctadecanoic acid

3,4-dibutyloctadecanoic acid (PubChem CID 91161686) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 3,4-dibutyloctadecanoic acid.

Molecular Properties

Compound Name3,4-dibutyloctadecanoic acid
PubChem CID91161686
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name3,4-dibutyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCC)C(CCCC)CC(=O)O
InChIInChI=1S/C26H52O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-24(20-8-5-2)25(21-9-6-3)23-26(27)28/h24-25H,4-23H2,1-3H3,(H,27,28)
InChIKeyRXUWPSJDTLZJRL-UHFFFAOYSA-N
XLogP9.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-tridecyloctadecanoic acid
CID 57002695
(3R)-3-(difluoromethyl)undecanoic acid
CID 11276405
8,9-dibutylhexadecane
CID 530025
3-tetradecyloctadecanoic acid
CID 18954670
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
3-heptylpentanedioic acid
CID 14574131
3-(1-hydroxynonyl)undecanedioic acid
CID 20572461
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
3-(5,9-diethyltridecan-7-yl)nonadecanedioic acid
CID 87117894
3-propan-2-ylhenicos-12-enoic acid
CID 54379692
3-methylnonadecanoic acid
CID 13392624
3-sulfanylhenicosanoic acid
CID 57128835

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyloctadecanoic acid?
The IUPAC name of 3,4-dibutyloctadecanoic acid (CID 91161686) is 3,4-dibutyloctadecanoic acid.
What is the SMILES notation for 3,4-dibutyloctadecanoic acid?
The canonical SMILES for 3,4-dibutyloctadecanoic acid is CCCCCCCCCCCCCCC(CCCC)C(CCCC)CC(=O)O.
What is the InChIKey of 3,4-dibutyloctadecanoic acid?
The InChIKey is RXUWPSJDTLZJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-24(20-8-5-2)25(21-9-6-3)23-26(27)28/h24-25H,4-23H2,1-3H3,(H,27,28).
What are the key properties of 3,4-dibutyloctadecanoic acid?
3,4-dibutyloctadecanoic acid has a molecular weight of 396.70 g/mol, XLogP of 9.17, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyloctadecanoic acid is sourced from PubChem (CID 91161686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).