2,4-dimethyl-3,3,4-tripropylheptanoic acid

C18H36O2 — CID 89380229

IUPAC2,4-dimethyl-3,3,4-tripropylheptanoic acid
SMILESCCCC(C)(CCC)C(CCC)(CCC)C(C)C(=O)O
InChIInChI=1S/C18H36O2/c1-7-11-17(6,12-8-2)18(13-9-3,14-10-4)15(5)16(19)20/h15H,7-14H2,1-6H3,(H,19,20)
InChIKeyPOVYVNOUPJXQMF-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.90
Rot. Bonds11

About 2,4-dimethyl-3,3,4-tripropylheptanoic acid

2,4-dimethyl-3,3,4-tripropylheptanoic acid (PubChem CID 89380229) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2,4-dimethyl-3,3,4-tripropylheptanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-3,3,4-tripropylheptanoic acid
PubChem CID89380229
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2,4-dimethyl-3,3,4-tripropylheptanoic acid
SMILESCCCC(C)(CCC)C(CCC)(CCC)C(C)C(=O)O
InChIInChI=1S/C18H36O2/c1-7-11-17(6,12-8-2)18(13-9-3,14-10-4)15(5)16(19)20/h15H,7-14H2,1-6H3,(H,19,20)
InChIKeyPOVYVNOUPJXQMF-UHFFFAOYSA-N
XLogP5.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
3,3-ditert-butyl-2-methylheptanoic acid
CID 175018347
2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972
2-(4-methylheptan-4-yl)propanedioic acid
CID 138593580
2,2-dimethylhexane;2-methylpropanoic acid
CID 159057066
3-ethyl-3-hydroxy-2-methylpentanoic acid
CID 13460237
(2S)-2,3-dimethyl-3-(propyldisulfanyl)butanoic acid
CID 122630060
2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
2,2-dimethylhexane;ethanol;2-methylpropanoic acid
CID 175103669
3-hydroxy-2,3,5-trimethylhexanoic acid
CID 62399218

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3,3,4-tripropylheptanoic acid?
The IUPAC name of 2,4-dimethyl-3,3,4-tripropylheptanoic acid (CID 89380229) is 2,4-dimethyl-3,3,4-tripropylheptanoic acid.
What is the SMILES notation for 2,4-dimethyl-3,3,4-tripropylheptanoic acid?
The canonical SMILES for 2,4-dimethyl-3,3,4-tripropylheptanoic acid is CCCC(C)(CCC)C(CCC)(CCC)C(C)C(=O)O.
What is the InChIKey of 2,4-dimethyl-3,3,4-tripropylheptanoic acid?
The InChIKey is POVYVNOUPJXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-7-11-17(6,12-8-2)18(13-9-3,14-10-4)15(5)16(19)20/h15H,7-14H2,1-6H3,(H,19,20).
What are the key properties of 2,4-dimethyl-3,3,4-tripropylheptanoic acid?
2,4-dimethyl-3,3,4-tripropylheptanoic acid has a molecular weight of 284.48 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3,3,4-tripropylheptanoic acid is sourced from PubChem (CID 89380229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).