4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid

C25H50O2 — CID 142716327

IUPAC4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid
SMILESCCCCC(CCC)CC(CC(C)CCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C25H50O2/c1-6-8-18-23(15-7-2)20-24(25(26)27)19-22(5)17-14-12-10-9-11-13-16-21(3)4/h21-24H,6-20H2,1-5H3,(H,26,27)
InChIKeyHXQWJEGVVCDVPA-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.49
Rot. Bonds19

About 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid

4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid (PubChem CID 142716327) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid.

Molecular Properties

Compound Name4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid
PubChem CID142716327
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid
SMILESCCCCC(CCC)CC(CC(C)CCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C25H50O2/c1-6-8-18-23(15-7-2)20-24(25(26)27)19-22(5)17-14-12-10-9-11-13-16-21(3)4/h21-24H,6-20H2,1-5H3,(H,26,27)
InChIKeyHXQWJEGVVCDVPA-UHFFFAOYSA-N
XLogP8.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.49
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

4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid
CID 142716367
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
5-methyl-2-(2-propylhexyl)heptadecanoic acid
CID 142716426
2-butyl-4-methylundecanoic acid
CID 170848284
2-(8-methyl-2-propylnonyl)propanedioic acid
CID 18769237
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-butyl-18-methylnonadecanoic acid
CID 22376972
2-methyl-10-(2-propylheptyl)undecanedioic acid
CID 87578743
2-decyl-4-hexyldodecanoic acid
CID 23195131

Frequently Asked Questions

What is the IUPAC name of 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid?
The IUPAC name of 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid (CID 142716327) is 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid.
What is the SMILES notation for 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid?
The canonical SMILES for 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid is CCCCC(CCC)CC(CC(C)CCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid?
The InChIKey is HXQWJEGVVCDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-6-8-18-23(15-7-2)20-24(25(26)27)19-22(5)17-14-12-10-9-11-13-16-21(3)4/h21-24H,6-20H2,1-5H3,(H,26,27).
What are the key properties of 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid?
4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid has a molecular weight of 382.67 g/mol, XLogP of 8.49, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid is sourced from PubChem (CID 142716327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).