4-isocyanatobutyl 2-methylpropanoate

C9H15NO3 — CID 163727175

IUPAC4-isocyanatobutyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCN=C=O
InChIInChI=1S/C9H15NO3/c1-8(2)9(12)13-6-4-3-5-10-7-11/h8H,3-6H2,1-2H3
InChIKeyKWOZRLRDGXXGSR-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.30
Rot. Bonds6

About 4-isocyanatobutyl 2-methylpropanoate

4-isocyanatobutyl 2-methylpropanoate (PubChem CID 163727175) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-isocyanatobutyl 2-methylpropanoate.

Molecular Properties

Compound Name4-isocyanatobutyl 2-methylpropanoate
PubChem CID163727175
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4-isocyanatobutyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCN=C=O
InChIInChI=1S/C9H15NO3/c1-8(2)9(12)13-6-4-3-5-10-7-11/h8H,3-6H2,1-2H3
InChIKeyKWOZRLRDGXXGSR-UHFFFAOYSA-N
XLogP1.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-isocyanatobutyl 2-methylpropanoate?
The IUPAC name of 4-isocyanatobutyl 2-methylpropanoate (CID 163727175) is 4-isocyanatobutyl 2-methylpropanoate.
What is the SMILES notation for 4-isocyanatobutyl 2-methylpropanoate?
The canonical SMILES for 4-isocyanatobutyl 2-methylpropanoate is CC(C)C(=O)OCCCCN=C=O.
What is the InChIKey of 4-isocyanatobutyl 2-methylpropanoate?
The InChIKey is KWOZRLRDGXXGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-8(2)9(12)13-6-4-3-5-10-7-11/h8H,3-6H2,1-2H3.
What are the key properties of 4-isocyanatobutyl 2-methylpropanoate?
4-isocyanatobutyl 2-methylpropanoate has a molecular weight of 185.22 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobutyl 2-methylpropanoate is sourced from PubChem (CID 163727175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).