prop-2-enyl 2-isocyanatohexanoate

C10H15NO3 — CID 22163533

IUPACprop-2-enyl 2-isocyanatohexanoate
SMILESC=CCOC(=O)C(CCCC)N=C=O
InChIInChI=1S/C10H15NO3/c1-3-5-6-9(11-8-12)10(13)14-7-4-2/h4,9H,2-3,5-7H2,1H3
InChIKeyORZBUOAWEVZKIK-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.61
Rot. Bonds7

About prop-2-enyl 2-isocyanatohexanoate

prop-2-enyl 2-isocyanatohexanoate (PubChem CID 22163533) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is prop-2-enyl 2-isocyanatohexanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-isocyanatohexanoate
PubChem CID22163533
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameprop-2-enyl 2-isocyanatohexanoate
SMILESC=CCOC(=O)C(CCCC)N=C=O
InChIInChI=1S/C10H15NO3/c1-3-5-6-9(11-8-12)10(13)14-7-4-2/h4,9H,2-3,5-7H2,1H3
InChIKeyORZBUOAWEVZKIK-UHFFFAOYSA-N
XLogP1.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-isocyanatohexanoate
CID 86762632
methyl 2-isocyanatohexanoate
CID 22163534
prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate
CID 134915997
methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
ethyl 2,6-diisocyanatohexanoate
CID 10013919
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
tert-butyl 2-isocyanatoheptanoate
CID 72558568
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
1-ethoxy-3-isocyanatooctan-2-one
CID 156517045
2-isocyanatoheptyl prop-2-enoate
CID 137478345
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-isocyanatohexanoate?
The IUPAC name of prop-2-enyl 2-isocyanatohexanoate (CID 22163533) is prop-2-enyl 2-isocyanatohexanoate.
What is the SMILES notation for prop-2-enyl 2-isocyanatohexanoate?
The canonical SMILES for prop-2-enyl 2-isocyanatohexanoate is C=CCOC(=O)C(CCCC)N=C=O.
What is the InChIKey of prop-2-enyl 2-isocyanatohexanoate?
The InChIKey is ORZBUOAWEVZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-5-6-9(11-8-12)10(13)14-7-4-2/h4,9H,2-3,5-7H2,1H3.
What are the key properties of prop-2-enyl 2-isocyanatohexanoate?
prop-2-enyl 2-isocyanatohexanoate has a molecular weight of 197.23 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-isocyanatohexanoate is sourced from PubChem (CID 22163533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).