2-(1-cyano-3-methylbutyl)propanedioic acid

C9H13NO4 — CID 11651328

IUPAC2-(1-cyano-3-methylbutyl)propanedioic acid
SMILESCC(C)CC(C#N)C(C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-5(2)3-6(4-10)7(8(11)12)9(13)14/h5-7H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCMROGFZABRZODL-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.96
Rot. Bonds5

About 2-(1-cyano-3-methylbutyl)propanedioic acid

2-(1-cyano-3-methylbutyl)propanedioic acid (PubChem CID 11651328) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(1-cyano-3-methylbutyl)propanedioic acid.

Molecular Properties

Compound Name2-(1-cyano-3-methylbutyl)propanedioic acid
PubChem CID11651328
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(1-cyano-3-methylbutyl)propanedioic acid
SMILESCC(C)CC(C#N)C(C(=O)O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-5(2)3-6(4-10)7(8(11)12)9(13)14/h5-7H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyCMROGFZABRZODL-UHFFFAOYSA-N
XLogP0.96
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

sodium;(3S)-3-cyano-2-ethoxycarbonyl-5-methylhexanoic acid;hydride
CID 173003333
ethyl 2-acetyl-3-cyano-5-methylhexanoate
CID 58332766
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
2-(difluoromethyl)-4-methylpentanenitrile
CID 105429015
2-(1-cyanopropan-2-yl)propanedioic acid
CID 118982124
(5R)-3-cyano-5,7-dimethyloctanoic acid
CID 23649086
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
3,3-dicyanopropanoic acid
CID 22288491
butane;2-cyanopropanoic acid
CID 87498788
(2S)-2-amino-4-methylpentanoic acid;oxovanadium
CID 175017880
(2S)-2,4-dimethylpentanoyl cyanide
CID 177042183
3-amino-2-(2-methylpropyl)hexanenitrile
CID 137427514

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-3-methylbutyl)propanedioic acid?
The IUPAC name of 2-(1-cyano-3-methylbutyl)propanedioic acid (CID 11651328) is 2-(1-cyano-3-methylbutyl)propanedioic acid.
What is the SMILES notation for 2-(1-cyano-3-methylbutyl)propanedioic acid?
The canonical SMILES for 2-(1-cyano-3-methylbutyl)propanedioic acid is CC(C)CC(C#N)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-cyano-3-methylbutyl)propanedioic acid?
The InChIKey is CMROGFZABRZODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(2)3-6(4-10)7(8(11)12)9(13)14/h5-7H,3H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1-cyano-3-methylbutyl)propanedioic acid?
2-(1-cyano-3-methylbutyl)propanedioic acid has a molecular weight of 199.21 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-3-methylbutyl)propanedioic acid is sourced from PubChem (CID 11651328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).