3-methyl-2-(2-methylbutyl)decanoic acid

C16H32O2 — CID 151509127

IUPAC3-methyl-2-(2-methylbutyl)decanoic acid
SMILESCCCCCCCC(C)C(CC(C)CC)C(=O)O
InChIInChI=1S/C16H32O2/c1-5-7-8-9-10-11-14(4)15(16(17)18)12-13(3)6-2/h13-15H,5-12H2,1-4H3,(H,17,18)
InChIKeyPSBJIXRNHVTKHZ-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.12
Rot. Bonds11

About 3-methyl-2-(2-methylbutyl)decanoic acid

3-methyl-2-(2-methylbutyl)decanoic acid (PubChem CID 151509127) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-methyl-2-(2-methylbutyl)decanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylbutyl)decanoic acid
PubChem CID151509127
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3-methyl-2-(2-methylbutyl)decanoic acid
SMILESCCCCCCCC(C)C(CC(C)CC)C(=O)O
InChIInChI=1S/C16H32O2/c1-5-7-8-9-10-11-14(4)15(16(17)18)12-13(3)6-2/h13-15H,5-12H2,1-4H3,(H,17,18)
InChIKeyPSBJIXRNHVTKHZ-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.12
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

3-methyl-2-(2-propylhexyl)nonadecanoic acid
CID 142716280
4-methyl-2-propan-2-yltetradecanoic acid
CID 23394746
2-butan-2-ylpentadecanoic acid
CID 87442316
2-icosan-2-ylhexanedioic acid
CID 87918872
2,9,10-trimethyloctadecanoic acid
CID 14298664
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
2-nonadecan-2-ylpropanedioic acid
CID 22179077
(2R)-2-hydroxy-3-methylundecanoic acid
CID 175805023
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylbutyl)decanoic acid?
The IUPAC name of 3-methyl-2-(2-methylbutyl)decanoic acid (CID 151509127) is 3-methyl-2-(2-methylbutyl)decanoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylbutyl)decanoic acid?
The canonical SMILES for 3-methyl-2-(2-methylbutyl)decanoic acid is CCCCCCCC(C)C(CC(C)CC)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-methylbutyl)decanoic acid?
The InChIKey is PSBJIXRNHVTKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-5-7-8-9-10-11-14(4)15(16(17)18)12-13(3)6-2/h13-15H,5-12H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-2-(2-methylbutyl)decanoic acid?
3-methyl-2-(2-methylbutyl)decanoic acid has a molecular weight of 256.43 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylbutyl)decanoic acid is sourced from PubChem (CID 151509127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).