2,5-dimethylhexadecanoic acid

C18H36O2 — CID 22251811

IUPAC2,5-dimethylhexadecanoic acid
SMILESCCCCCCCCCCCC(C)CCC(C)C(=O)O
InChIInChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-16(2)14-15-17(3)18(19)20/h16-17H,4-15H2,1-3H3,(H,19,20)
InChIKeyNYULMWIRYBFJGF-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.04
Rot. Bonds14

About 2,5-dimethylhexadecanoic acid

2,5-dimethylhexadecanoic acid (PubChem CID 22251811) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2,5-dimethylhexadecanoic acid.

Molecular Properties

Compound Name2,5-dimethylhexadecanoic acid
PubChem CID22251811
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2,5-dimethylhexadecanoic acid
SMILESCCCCCCCCCCCC(C)CCC(C)C(=O)O
InChIInChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-16(2)14-15-17(3)18(19)20/h16-17H,4-15H2,1-3H3,(H,19,20)
InChIKeyNYULMWIRYBFJGF-UHFFFAOYSA-N
XLogP6.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 56.04
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

2,11-dimethylhexadecanoic acid
CID 22251936
heptane;2-methylheptadecanoic acid
CID 175511035
2,15-dimethyloctadecanoic acid
CID 22251958
2,10-dimethyltridecanoic acid
CID 22251986
2-methyloctanoic acid chloride
CID 86745562
2,4-dimethyltetradecanoic acid
CID 5282697
methanol;2-methylheptanoic acid
CID 174821979
2,9,10-trimethyloctadecanoic acid
CID 14298664
2-hexadecyl-8-methylicosanoic acid
CID 87355804
(2R,4R,6R,8R,10R)-2,4,6,8,10-pentamethyloctacosanoic acid
CID 52921748
11,14-dimethylhexacosane
CID 86148083
5,8,18,24-tetramethylhentriacontane
CID 6430103

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexadecanoic acid?
The IUPAC name of 2,5-dimethylhexadecanoic acid (CID 22251811) is 2,5-dimethylhexadecanoic acid.
What is the SMILES notation for 2,5-dimethylhexadecanoic acid?
The canonical SMILES for 2,5-dimethylhexadecanoic acid is CCCCCCCCCCCC(C)CCC(C)C(=O)O.
What is the InChIKey of 2,5-dimethylhexadecanoic acid?
The InChIKey is NYULMWIRYBFJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-16(2)14-15-17(3)18(19)20/h16-17H,4-15H2,1-3H3,(H,19,20).
What are the key properties of 2,5-dimethylhexadecanoic acid?
2,5-dimethylhexadecanoic acid has a molecular weight of 284.48 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexadecanoic acid is sourced from PubChem (CID 22251811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).