1-ethoxy-1-isocyanatopentane

C8H15NO2 — CID 155127899

IUPAC1-ethoxy-1-isocyanatopentane
SMILESCCCCC(N=C=O)OCC
InChIInChI=1S/C8H15NO2/c1-3-5-6-8(9-7-10)11-4-2/h8H,3-6H2,1-2H3
InChIKeyGULQWEJADVOYBC-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.88
Rot. Bonds6

About 1-ethoxy-1-isocyanatopentane

1-ethoxy-1-isocyanatopentane (PubChem CID 155127899) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1-ethoxy-1-isocyanatopentane.

Molecular Properties

Compound Name1-ethoxy-1-isocyanatopentane
PubChem CID155127899
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1-ethoxy-1-isocyanatopentane
SMILESCCCCC(N=C=O)OCC
InChIInChI=1S/C8H15NO2/c1-3-5-6-8(9-7-10)11-4-2/h8H,3-6H2,1-2H3
InChIKeyGULQWEJADVOYBC-UHFFFAOYSA-N
XLogP1.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
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

1-isocyanato-1-propoxyheptane
CID 155127881
1-heptoxy-1-isocyanatoheptane
CID 175358668
5-isocyanatononane
CID 153403979
ethyl 2-isocyanatohexanoate
CID 86762632
1-ethoxy-1-nitrosotetradecane
CID 174268617
methyl 2-isocyanatohexanoate
CID 22163534
1-isocyanatopentyl(methoxy)silane
CID 173053707
1-isocyanatobutoxy(dimethyl)silane
CID 173012151
prop-2-enyl 2-isocyanatohexanoate
CID 22163533
5-ethoxynonane
CID 91187482
3,4-diisocyanato-2-methyloctane
CID 141160097
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-isocyanatopentane?
The IUPAC name of 1-ethoxy-1-isocyanatopentane (CID 155127899) is 1-ethoxy-1-isocyanatopentane.
What is the SMILES notation for 1-ethoxy-1-isocyanatopentane?
The canonical SMILES for 1-ethoxy-1-isocyanatopentane is CCCCC(N=C=O)OCC.
What is the InChIKey of 1-ethoxy-1-isocyanatopentane?
The InChIKey is GULQWEJADVOYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-5-6-8(9-7-10)11-4-2/h8H,3-6H2,1-2H3.
What are the key properties of 1-ethoxy-1-isocyanatopentane?
1-ethoxy-1-isocyanatopentane has a molecular weight of 157.21 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-isocyanatopentane is sourced from PubChem (CID 155127899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).