4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid

C32H64O2 — CID 142716367

IUPAC4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid
SMILESCCCCC(CCC)CC(CC(C)CCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C32H64O2/c1-6-8-25-30(22-7-2)27-31(32(33)34)26-29(5)24-21-19-17-15-13-11-9-10-12-14-16-18-20-23-28(3)4/h28-31H,6-27H2,1-5H3,(H,33,34)
InChIKeyBMEOWCBNJOQWFH-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.22
Rot. Bonds26

About 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid

4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid (PubChem CID 142716367) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid.

Molecular Properties

Compound Name4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid
PubChem CID142716367
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid
SMILESCCCCC(CCC)CC(CC(C)CCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C32H64O2/c1-6-8-25-30(22-7-2)27-31(32(33)34)26-29(5)24-21-19-17-15-13-11-9-10-12-14-16-18-20-23-28(3)4/h28-31H,6-27H2,1-5H3,(H,33,34)
InChIKeyBMEOWCBNJOQWFH-UHFFFAOYSA-N
XLogP11.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.22
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

4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid
CID 142716327
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
4-butyl-2-octyldecanoic acid
CID 87603205
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-butyl-4-hexyldodecanoic acid
CID 154499879
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 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid?
The IUPAC name of 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid (CID 142716367) is 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid.
What is the SMILES notation for 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid?
The canonical SMILES for 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid is CCCCC(CCC)CC(CC(C)CCCCCCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid?
The InChIKey is BMEOWCBNJOQWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-6-8-25-30(22-7-2)27-31(32(33)34)26-29(5)24-21-19-17-15-13-11-9-10-12-14-16-18-20-23-28(3)4/h28-31H,6-27H2,1-5H3,(H,33,34).
What are the key properties of 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid?
4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid has a molecular weight of 480.86 g/mol, XLogP of 11.22, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid is sourced from PubChem (CID 142716367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).