2,3-dibutyl-2-octyldecanoic acid

C26H52O2 — CID 87603742

IUPAC2,3-dibutyl-2-octyldecanoic acid
SMILESCCCCCCCCC(CCCC)(C(=O)O)C(CCCC)CCCCCCC
InChIInChI=1S/C26H52O2/c1-5-9-13-15-17-19-23-26(25(27)28,22-12-8-4)24(20-11-7-3)21-18-16-14-10-6-2/h24H,5-23H2,1-4H3,(H,27,28)
InChIKeyGLDGVUDLKXRUKK-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.17
Rot. Bonds21

About 2,3-dibutyl-2-octyldecanoic acid

2,3-dibutyl-2-octyldecanoic acid (PubChem CID 87603742) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2,3-dibutyl-2-octyldecanoic acid.

Molecular Properties

Compound Name2,3-dibutyl-2-octyldecanoic acid
PubChem CID87603742
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2,3-dibutyl-2-octyldecanoic acid
SMILESCCCCCCCCC(CCCC)(C(=O)O)C(CCCC)CCCCCCC
InChIInChI=1S/C26H52O2/c1-5-9-13-15-17-19-23-26(25(27)28,22-12-8-4)24(20-11-7-3)21-18-16-14-10-6-2/h24H,5-23H2,1-4H3,(H,27,28)
InChIKeyGLDGVUDLKXRUKK-UHFFFAOYSA-N
XLogP9.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
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

2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
CID 175217551
2,2-didodecyl-3-nonylpentadecanamide
CID 175756263
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
2,7-dibutyl-2,3-dipropyloctanedioic acid
CID 19091049
3-methyl-2-octyl-2-propylundecanoic acid
CID 91171107
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851
2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
CID 88540706

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-2-octyldecanoic acid?
The IUPAC name of 2,3-dibutyl-2-octyldecanoic acid (CID 87603742) is 2,3-dibutyl-2-octyldecanoic acid.
What is the SMILES notation for 2,3-dibutyl-2-octyldecanoic acid?
The canonical SMILES for 2,3-dibutyl-2-octyldecanoic acid is CCCCCCCCC(CCCC)(C(=O)O)C(CCCC)CCCCCCC.
What is the InChIKey of 2,3-dibutyl-2-octyldecanoic acid?
The InChIKey is GLDGVUDLKXRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-9-13-15-17-19-23-26(25(27)28,22-12-8-4)24(20-11-7-3)21-18-16-14-10-6-2/h24H,5-23H2,1-4H3,(H,27,28).
What are the key properties of 2,3-dibutyl-2-octyldecanoic acid?
2,3-dibutyl-2-octyldecanoic acid has a molecular weight of 396.70 g/mol, XLogP of 9.17, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-2-octyldecanoic acid is sourced from PubChem (CID 87603742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).