2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid

C11H13NO4 — CID 88550715

IUPAC2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid
SMILESC#CCC(CC(=O)O)(C(=O)O)C(C)(C)C#N
InChIInChI=1S/C11H13NO4/c1-4-5-11(9(15)16,6-8(13)14)10(2,3)7-12/h1H,5-6H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyIBEDSKWDEHJXBT-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.11
Rot. Bonds5

About 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid

2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid (PubChem CID 88550715) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid
PubChem CID88550715
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid
SMILESC#CCC(CC(=O)O)(C(=O)O)C(C)(C)C#N
InChIInChI=1S/C11H13NO4/c1-4-5-11(9(15)16,6-8(13)14)10(2,3)7-12/h1H,5-6H2,2-3H3,(H,13,14)(H,15,16)
InChIKeyIBEDSKWDEHJXBT-UHFFFAOYSA-N
XLogP1.11
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
(2R)-2-[carboxy(iodo)amino]-2-methylpent-4-ynoic acid
CID 141284136
2-carbamoyl-2-methylpent-4-ynoic acid
CID 112692966
acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158026503
2-but-3-yn-2-yl-2-methylbutanedioic acid
CID 88550616
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
2-ethyl-2-methylpent-4-ynenitrile
CID 130513645
2,4-dimethylpentane-1,2,3,3,4,5-hexacarboxylic acid
CID 154020768
2-fluoro-2-prop-2-ynylpropanedioic acid
CID 122239544
(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10966249
but-3-ynoic acid;hydrate
CID 141468447
2-amino-2-(cyanomethyl)butanedioic acid
CID 19432074

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid?
The IUPAC name of 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid (CID 88550715) is 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid is C#CCC(CC(=O)O)(C(=O)O)C(C)(C)C#N.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid?
The InChIKey is IBEDSKWDEHJXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-4-5-11(9(15)16,6-8(13)14)10(2,3)7-12/h1H,5-6H2,2-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid?
2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid has a molecular weight of 223.23 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-2-prop-2-ynylbutanedioic acid is sourced from PubChem (CID 88550715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).