2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid

C14H26O4 — CID 171595563

IUPAC2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid
SMILESCCC(C)(CC(C)(C)C)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H26O4/c1-7-14(6,8-13(3,4)5)10(12(17)18)9(2)11(15)16/h9-10H,7-8H2,1-6H3,(H,15,16)(H,17,18)
InChIKeyYXSVYCZBNSCJGF-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.26
Rot. Bonds6

About 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid

2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid (PubChem CID 171595563) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid.

Molecular Properties

Compound Name2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid
PubChem CID171595563
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid
SMILESCCC(C)(CC(C)(C)C)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H26O4/c1-7-14(6,8-13(3,4)5)10(12(17)18)9(2)11(15)16/h9-10H,7-8H2,1-6H3,(H,15,16)(H,17,18)
InChIKeyYXSVYCZBNSCJGF-UHFFFAOYSA-N
XLogP3.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid?
The IUPAC name of 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid (CID 171595563) is 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid.
What is the SMILES notation for 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid?
The canonical SMILES for 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid is CCC(C)(CC(C)(C)C)C(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid?
The InChIKey is YXSVYCZBNSCJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-7-14(6,8-13(3,4)5)10(12(17)18)9(2)11(15)16/h9-10H,7-8H2,1-6H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid?
2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid has a molecular weight of 258.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid is sourced from PubChem (CID 171595563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).