2-butyl-2-(2-methyloctyl)tetradecanoic acid

C27H54O2 — CID 170305090

IUPAC2-butyl-2-(2-methyloctyl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCCC)(CC(C)CCCCCC)C(=O)O
InChIInChI=1S/C27H54O2/c1-5-8-11-13-14-15-16-17-18-20-23-27(26(28)29,22-10-7-3)24-25(4)21-19-12-9-6-2/h25H,5-24H2,1-4H3,(H,28,29)
InChIKeyQZINENGDUJPYRA-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.56
Rot. Bonds22

About 2-butyl-2-(2-methyloctyl)tetradecanoic acid

2-butyl-2-(2-methyloctyl)tetradecanoic acid (PubChem CID 170305090) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 2-butyl-2-(2-methyloctyl)tetradecanoic acid.

Molecular Properties

Compound Name2-butyl-2-(2-methyloctyl)tetradecanoic acid
PubChem CID170305090
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name2-butyl-2-(2-methyloctyl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCCC)(CC(C)CCCCCC)C(=O)O
InChIInChI=1S/C27H54O2/c1-5-8-11-13-14-15-16-17-18-20-23-27(26(28)29,22-10-7-3)24-25(4)21-19-12-9-6-2/h25H,5-24H2,1-4H3,(H,28,29)
InChIKeyQZINENGDUJPYRA-UHFFFAOYSA-N
XLogP9.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.56
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-2-ethyl-4-methyldecanoic acid
CID 170305038
2-benzyl-2-decyl-4-methylhexadecanoic acid
CID 170305051
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
CID 175431331
2-butyl-2-ethylnonanoic acid
CID 57042574
2,2-dioctyl-4-propan-2-ylhexadecanedioic acid
CID 174745082
2,2-diheptyl-4-propan-2-ylhexadecanedioic acid
CID 174745219
2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
CID 91372377
(2R,4S)-2-amino-2,4-dimethyldecanoic acid
CID 151104039

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(2-methyloctyl)tetradecanoic acid?
The IUPAC name of 2-butyl-2-(2-methyloctyl)tetradecanoic acid (CID 170305090) is 2-butyl-2-(2-methyloctyl)tetradecanoic acid.
What is the SMILES notation for 2-butyl-2-(2-methyloctyl)tetradecanoic acid?
The canonical SMILES for 2-butyl-2-(2-methyloctyl)tetradecanoic acid is CCCCCCCCCCCCC(CCCC)(CC(C)CCCCCC)C(=O)O.
What is the InChIKey of 2-butyl-2-(2-methyloctyl)tetradecanoic acid?
The InChIKey is QZINENGDUJPYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-5-8-11-13-14-15-16-17-18-20-23-27(26(28)29,22-10-7-3)24-25(4)21-19-12-9-6-2/h25H,5-24H2,1-4H3,(H,28,29).
What are the key properties of 2-butyl-2-(2-methyloctyl)tetradecanoic acid?
2-butyl-2-(2-methyloctyl)tetradecanoic acid has a molecular weight of 410.73 g/mol, XLogP of 9.56, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2-methyloctyl)tetradecanoic acid is sourced from PubChem (CID 170305090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).