butyl 2-isocyanatohexanoate

C11H19NO3 — CID 22163519

IUPACbutyl 2-isocyanatohexanoate
SMILESCCCCOC(=O)C(CCCC)N=C=O
InChIInChI=1S/C11H19NO3/c1-3-5-7-10(12-9-13)11(14)15-8-6-4-2/h10H,3-8H2,1-2H3
InChIKeyZDSNDCWWKLIYJH-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.22
Rot. Bonds8

About butyl 2-isocyanatohexanoate

butyl 2-isocyanatohexanoate (PubChem CID 22163519) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is butyl 2-isocyanatohexanoate.

Molecular Properties

Compound Namebutyl 2-isocyanatohexanoate
PubChem CID22163519
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namebutyl 2-isocyanatohexanoate
SMILESCCCCOC(=O)C(CCCC)N=C=O
InChIInChI=1S/C11H19NO3/c1-3-5-7-10(12-9-13)11(14)15-8-6-4-2/h10H,3-8H2,1-2H3
InChIKeyZDSNDCWWKLIYJH-UHFFFAOYSA-N
XLogP2.22
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.22
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 butyl 2-isocyanatohexanoate?
The IUPAC name of butyl 2-isocyanatohexanoate (CID 22163519) is butyl 2-isocyanatohexanoate.
What is the SMILES notation for butyl 2-isocyanatohexanoate?
The canonical SMILES for butyl 2-isocyanatohexanoate is CCCCOC(=O)C(CCCC)N=C=O.
What is the InChIKey of butyl 2-isocyanatohexanoate?
The InChIKey is ZDSNDCWWKLIYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-7-10(12-9-13)11(14)15-8-6-4-2/h10H,3-8H2,1-2H3.
What are the key properties of butyl 2-isocyanatohexanoate?
butyl 2-isocyanatohexanoate has a molecular weight of 213.28 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-isocyanatohexanoate is sourced from PubChem (CID 22163519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).