4-isocyanato-3,3-dimethylbutanoic acid

C7H11NO3 — CID 147028528

IUPAC4-isocyanato-3,3-dimethylbutanoic acid
SMILESCC(C)(CN=C=O)CC(=O)O
InChIInChI=1S/C7H11NO3/c1-7(2,3-6(10)11)4-8-5-9/h3-4H2,1-2H3,(H,10,11)
InChIKeyAXCZTPNRMBQRHA-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.82
Rot. Bonds4

About 4-isocyanato-3,3-dimethylbutanoic acid

4-isocyanato-3,3-dimethylbutanoic acid (PubChem CID 147028528) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-isocyanato-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-isocyanato-3,3-dimethylbutanoic acid
PubChem CID147028528
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-isocyanato-3,3-dimethylbutanoic acid
SMILESCC(C)(CN=C=O)CC(=O)O
InChIInChI=1S/C7H11NO3/c1-7(2,3-6(10)11)4-8-5-9/h3-4H2,1-2H3,(H,10,11)
InChIKeyAXCZTPNRMBQRHA-UHFFFAOYSA-N
XLogP0.82
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-isocyanato-2,2-dimethylpropane
CID 19819112
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
4-amino-3,3-dimethylbutanoic acid
CID 910834
3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
(6-isocyanato-3,3,5,5-tetramethylhexyl)urea
CID 174815612
3,3-dimethyl-5-nitrosopentanoic acid
CID 174843288
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
3,3-dimethyl-5-methylideneheptanoic acid
CID 81004122
manganese;3,3,5,5-tetramethylhexanoic acid
CID 139596893
5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933397
carbonic acid;isocyanatoethane
CID 159798113
carbonic acid;isocyanatoethane
CID 135150871

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-3,3-dimethylbutanoic acid?
The IUPAC name of 4-isocyanato-3,3-dimethylbutanoic acid (CID 147028528) is 4-isocyanato-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-isocyanato-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-isocyanato-3,3-dimethylbutanoic acid is CC(C)(CN=C=O)CC(=O)O.
What is the InChIKey of 4-isocyanato-3,3-dimethylbutanoic acid?
The InChIKey is AXCZTPNRMBQRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(2,3-6(10)11)4-8-5-9/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 4-isocyanato-3,3-dimethylbutanoic acid?
4-isocyanato-3,3-dimethylbutanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-3,3-dimethylbutanoic acid is sourced from PubChem (CID 147028528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).