2-butan-2-ylpentadecanoic acid

C19H38O2 — CID 87442316

IUPAC2-butan-2-ylpentadecanoic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)C(C)CC
InChIInChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(19(20)21)17(3)5-2/h17-18H,4-16H2,1-3H3,(H,20,21)
InChIKeyAMUWDUJJXJNZFF-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.43
Rot. Bonds15

About 2-butan-2-ylpentadecanoic acid

2-butan-2-ylpentadecanoic acid (PubChem CID 87442316) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2-butan-2-ylpentadecanoic acid.

Molecular Properties

Compound Name2-butan-2-ylpentadecanoic acid
PubChem CID87442316
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2-butan-2-ylpentadecanoic acid
SMILESCCCCCCCCCCCCCC(C(=O)O)C(C)CC
InChIInChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(19(20)21)17(3)5-2/h17-18H,4-16H2,1-3H3,(H,20,21)
InChIKeyAMUWDUJJXJNZFF-UHFFFAOYSA-N
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.43
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-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-butan-2-yloctanedioic acid
CID 54043997
3-methyl-2-propylpentanoic acid
CID 54305821
2-icosan-2-ylhexanedioic acid
CID 87918872
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-methyl-3-octadecylbutanedioic acid
CID 21183584
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-octadecan-7-ylhexadecanoic acid
CID 57023250
2-octadecan-9-ylhexadecanoic acid
CID 87963385

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylpentadecanoic acid?
The IUPAC name of 2-butan-2-ylpentadecanoic acid (CID 87442316) is 2-butan-2-ylpentadecanoic acid.
What is the SMILES notation for 2-butan-2-ylpentadecanoic acid?
The canonical SMILES for 2-butan-2-ylpentadecanoic acid is CCCCCCCCCCCCCC(C(=O)O)C(C)CC.
What is the InChIKey of 2-butan-2-ylpentadecanoic acid?
The InChIKey is AMUWDUJJXJNZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(19(20)21)17(3)5-2/h17-18H,4-16H2,1-3H3,(H,20,21).
What are the key properties of 2-butan-2-ylpentadecanoic acid?
2-butan-2-ylpentadecanoic acid has a molecular weight of 298.51 g/mol, XLogP of 6.43, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylpentadecanoic acid is sourced from PubChem (CID 87442316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).