2-ethyl-2-isocyanato-4-methylpentanoic acid

C9H15NO3 — CID 53446053

IUPAC2-ethyl-2-isocyanato-4-methylpentanoic acid
SMILESCCC(CC(C)C)(N=C=O)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-9(8(12)13,10-6-11)5-7(2)3/h7H,4-5H2,1-3H3,(H,12,13)
InChIKeyVIDBTGUCKVYBBH-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.60
Rot. Bonds5

About 2-ethyl-2-isocyanato-4-methylpentanoic acid

2-ethyl-2-isocyanato-4-methylpentanoic acid (PubChem CID 53446053) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-ethyl-2-isocyanato-4-methylpentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-isocyanato-4-methylpentanoic acid
PubChem CID53446053
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-ethyl-2-isocyanato-4-methylpentanoic acid
SMILESCCC(CC(C)C)(N=C=O)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-9(8(12)13,10-6-11)5-7(2)3/h7H,4-5H2,1-3H3,(H,12,13)
InChIKeyVIDBTGUCKVYBBH-UHFFFAOYSA-N
XLogP1.60
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-isocyanato-4-methylpentanoic acid?
The IUPAC name of 2-ethyl-2-isocyanato-4-methylpentanoic acid (CID 53446053) is 2-ethyl-2-isocyanato-4-methylpentanoic acid.
What is the SMILES notation for 2-ethyl-2-isocyanato-4-methylpentanoic acid?
The canonical SMILES for 2-ethyl-2-isocyanato-4-methylpentanoic acid is CCC(CC(C)C)(N=C=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-isocyanato-4-methylpentanoic acid?
The InChIKey is VIDBTGUCKVYBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-9(8(12)13,10-6-11)5-7(2)3/h7H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-ethyl-2-isocyanato-4-methylpentanoic acid?
2-ethyl-2-isocyanato-4-methylpentanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-isocyanato-4-methylpentanoic acid is sourced from PubChem (CID 53446053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).