1-ethoxy-3-isocyanatooctan-2-one

C11H19NO3 — CID 156517045

IUPAC1-ethoxy-3-isocyanatooctan-2-one
SMILESCCCCCC(N=C=O)C(=O)COCC
InChIInChI=1S/C11H19NO3/c1-3-5-6-7-10(12-9-13)11(14)8-15-4-2/h10H,3-8H2,1-2H3
InChIKeyYVOUCWHLFUJNAW-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.88
Rot. Bonds9

About 1-ethoxy-3-isocyanatooctan-2-one

1-ethoxy-3-isocyanatooctan-2-one (PubChem CID 156517045) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-ethoxy-3-isocyanatooctan-2-one.

Molecular Properties

Compound Name1-ethoxy-3-isocyanatooctan-2-one
PubChem CID156517045
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-ethoxy-3-isocyanatooctan-2-one
SMILESCCCCCC(N=C=O)C(=O)COCC
InChIInChI=1S/C11H19NO3/c1-3-5-6-7-10(12-9-13)11(14)8-15-4-2/h10H,3-8H2,1-2H3
InChIKeyYVOUCWHLFUJNAW-UHFFFAOYSA-N
XLogP1.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.88
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'}

Analyze 1-ethoxy-3-isocyanatooctan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
methyl 2-isocyanatohexanoate
CID 22163534
ethyl 2-isocyanatohexanoate
CID 86762632
tert-butyl 2-isocyanatoheptanoate
CID 72558568
ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
ethyl 2-nitrosoheptanoate
CID 54348617
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
CID 90830767

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-isocyanatooctan-2-one?
The IUPAC name of 1-ethoxy-3-isocyanatooctan-2-one (CID 156517045) is 1-ethoxy-3-isocyanatooctan-2-one.
What is the SMILES notation for 1-ethoxy-3-isocyanatooctan-2-one?
The canonical SMILES for 1-ethoxy-3-isocyanatooctan-2-one is CCCCCC(N=C=O)C(=O)COCC.
What is the InChIKey of 1-ethoxy-3-isocyanatooctan-2-one?
The InChIKey is YVOUCWHLFUJNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-6-7-10(12-9-13)11(14)8-15-4-2/h10H,3-8H2,1-2H3.
What are the key properties of 1-ethoxy-3-isocyanatooctan-2-one?
1-ethoxy-3-isocyanatooctan-2-one has a molecular weight of 213.28 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-isocyanatooctan-2-one is sourced from PubChem (CID 156517045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).