3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid

C13H26O2 — CID 175043512

IUPAC3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid
SMILESCC(C)C(C)(C)C(C)(CC(=O)O)C(C)C
InChIInChI=1S/C13H26O2/c1-9(2)12(5,6)13(7,10(3)4)8-11(14)15/h9-10H,8H2,1-7H3,(H,14,15)
InChIKeyLIWNXUGWLOHIRQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.81
Rot. Bonds5

About 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid

3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid (PubChem CID 175043512) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid
PubChem CID175043512
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid
SMILESCC(C)C(C)(C)C(C)(CC(=O)O)C(C)C
InChIInChI=1S/C13H26O2/c1-9(2)12(5,6)13(7,10(3)4)8-11(14)15/h9-10H,8H2,1-7H3,(H,14,15)
InChIKeyLIWNXUGWLOHIRQ-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-3,4-dimethylpentanoic acid
CID 53414110
3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
3,4,5,5-tetramethyl-3-propan-2-ylhexanoic acid;yttrium
CID 161151978
3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 115164917
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
5-amino-3,3-dimethylhexanoic acid
CID 23009807
3,3-dimethyl-2-propan-2-ylpentanedioic acid
CID 134364123
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
3,3-dichlorobutanoic acid
CID 56997062
CID 174276018
CID 174276018

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid?
The IUPAC name of 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid (CID 175043512) is 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid.
What is the SMILES notation for 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid?
The canonical SMILES for 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid is CC(C)C(C)(C)C(C)(CC(=O)O)C(C)C.
What is the InChIKey of 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid?
The InChIKey is LIWNXUGWLOHIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-9(2)12(5,6)13(7,10(3)4)8-11(14)15/h9-10H,8H2,1-7H3,(H,14,15).
What are the key properties of 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid?
3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid has a molecular weight of 214.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5-tetramethyl-3-propan-2-ylhexanoic acid is sourced from PubChem (CID 175043512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).