2-ethyl-3-(3-methylbutyl)butanedioic acid

C11H20O4 — CID 174966498

IUPAC2-ethyl-3-(3-methylbutyl)butanedioic acid
SMILESCCC(C(=O)O)C(CCC(C)C)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-8(10(12)13)9(11(14)15)6-5-7(2)3/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyNBGPAVUAAVAJAS-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.23
Rot. Bonds7

About 2-ethyl-3-(3-methylbutyl)butanedioic acid

2-ethyl-3-(3-methylbutyl)butanedioic acid (PubChem CID 174966498) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-ethyl-3-(3-methylbutyl)butanedioic acid.

Molecular Properties

Compound Name2-ethyl-3-(3-methylbutyl)butanedioic acid
PubChem CID174966498
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-ethyl-3-(3-methylbutyl)butanedioic acid
SMILESCCC(C(=O)O)C(CCC(C)C)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-8(10(12)13)9(11(14)15)6-5-7(2)3/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyNBGPAVUAAVAJAS-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

octane-1,2,5,6-tetracarboxylic acid
CID 22439322
3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
CID 151822493
2,3-diethyl-4-oxopentanoic acid
CID 20649735
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 57004035
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
2-butan-2-yl-5-methylhexanamide
CID 174491174
3-azido-2-ethylbutanoic acid
CID 151456809
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
3-methyl-2-propylpentanoic acid
CID 54305821
2-ethyl-3-methoxybutanoic acid
CID 54291806
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-methylbutyl)butanedioic acid?
The IUPAC name of 2-ethyl-3-(3-methylbutyl)butanedioic acid (CID 174966498) is 2-ethyl-3-(3-methylbutyl)butanedioic acid.
What is the SMILES notation for 2-ethyl-3-(3-methylbutyl)butanedioic acid?
The canonical SMILES for 2-ethyl-3-(3-methylbutyl)butanedioic acid is CCC(C(=O)O)C(CCC(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-3-(3-methylbutyl)butanedioic acid?
The InChIKey is NBGPAVUAAVAJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-8(10(12)13)9(11(14)15)6-5-7(2)3/h7-9H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-ethyl-3-(3-methylbutyl)butanedioic acid?
2-ethyl-3-(3-methylbutyl)butanedioic acid has a molecular weight of 216.28 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-methylbutyl)butanedioic acid is sourced from PubChem (CID 174966498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).