2-decyl-4-hexyldodecanoic acid

C28H56O2 — CID 23195131

IUPAC2-decyl-4-hexyldodecanoic acid
SMILESCCCCCCCCCCC(CC(CCCCCC)CCCCCCCC)C(=O)O
InChIInChI=1S/C28H56O2/c1-4-7-10-13-15-16-18-21-24-27(28(29)30)25-26(22-19-12-9-6-3)23-20-17-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,29,30)
InChIKeyWYUPUTAJAGOKBF-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.95
Rot. Bonds24

About 2-decyl-4-hexyldodecanoic acid

2-decyl-4-hexyldodecanoic acid (PubChem CID 23195131) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 2-decyl-4-hexyldodecanoic acid.

Molecular Properties

Compound Name2-decyl-4-hexyldodecanoic acid
PubChem CID23195131
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name2-decyl-4-hexyldodecanoic acid
SMILESCCCCCCCCCCC(CC(CCCCCC)CCCCCCCC)C(=O)O
InChIInChI=1S/C28H56O2/c1-4-7-10-13-15-16-18-21-24-27(28(29)30)25-26(22-19-12-9-6-3)23-20-17-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,29,30)
InChIKeyWYUPUTAJAGOKBF-UHFFFAOYSA-N
XLogP9.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.95
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-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
4-ethyl-2-hexyloctanoic acid
CID 23205425
12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
CID 87788902
2-methyl-10-(2-propylheptyl)undecanedioic acid
CID 87578743
2-hexylpentacosanoic acid
CID 158257677
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of 2-decyl-4-hexyldodecanoic acid?
The IUPAC name of 2-decyl-4-hexyldodecanoic acid (CID 23195131) is 2-decyl-4-hexyldodecanoic acid.
What is the SMILES notation for 2-decyl-4-hexyldodecanoic acid?
The canonical SMILES for 2-decyl-4-hexyldodecanoic acid is CCCCCCCCCCC(CC(CCCCCC)CCCCCCCC)C(=O)O.
What is the InChIKey of 2-decyl-4-hexyldodecanoic acid?
The InChIKey is WYUPUTAJAGOKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-4-7-10-13-15-16-18-21-24-27(28(29)30)25-26(22-19-12-9-6-3)23-20-17-14-11-8-5-2/h26-27H,4-25H2,1-3H3,(H,29,30).
What are the key properties of 2-decyl-4-hexyldodecanoic acid?
2-decyl-4-hexyldodecanoic acid has a molecular weight of 424.75 g/mol, XLogP of 9.95, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-4-hexyldodecanoic acid is sourced from PubChem (CID 23195131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).