2-isocyanato-4-methylheptanoic acid

C9H15NO3 — CID 53411176

IUPAC2-isocyanato-4-methylheptanoic acid
SMILESCCCC(C)CC(N=C=O)C(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-7(2)5-8(9(12)13)10-6-11/h7-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyDTJVEAAXLVMQHR-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.60
Rot. Bonds6

About 2-isocyanato-4-methylheptanoic acid

2-isocyanato-4-methylheptanoic acid (PubChem CID 53411176) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-isocyanato-4-methylheptanoic acid.

Molecular Properties

Compound Name2-isocyanato-4-methylheptanoic acid
PubChem CID53411176
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-isocyanato-4-methylheptanoic acid
SMILESCCCC(C)CC(N=C=O)C(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-7(2)5-8(9(12)13)10-6-11/h7-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyDTJVEAAXLVMQHR-UHFFFAOYSA-N
XLogP1.60
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

2-isocyanato-4-methylsulfanylhexanoic acid
CID 57037762
azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
CID 174638441
barium(2+);hydride;2-(2-methylpentyl)propanedioic acid
CID 174968550
(2R)-2-isocyanato-4,4-dimethylpentanoic acid
CID 87772661
2-isocyanatobutanedioic acid
CID 18517516
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
4,6,8,10-tetramethyltridecan-7-one
CID 150096425
ethyl 2-isocyanatohexanoate
CID 86762632
2-methoxycarbonyl-4-methylheptanoic acid
CID 103973369
4-isocyanatoheptane
CID 22102269
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)
CID 173380506

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-methylheptanoic acid?
The IUPAC name of 2-isocyanato-4-methylheptanoic acid (CID 53411176) is 2-isocyanato-4-methylheptanoic acid.
What is the SMILES notation for 2-isocyanato-4-methylheptanoic acid?
The canonical SMILES for 2-isocyanato-4-methylheptanoic acid is CCCC(C)CC(N=C=O)C(=O)O.
What is the InChIKey of 2-isocyanato-4-methylheptanoic acid?
The InChIKey is DTJVEAAXLVMQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-7(2)5-8(9(12)13)10-6-11/h7-8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-isocyanato-4-methylheptanoic acid?
2-isocyanato-4-methylheptanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-methylheptanoic acid is sourced from PubChem (CID 53411176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).