2-isocyanatoheptyl prop-2-enoate

C11H17NO3 — CID 137478345

IUPAC2-isocyanatoheptyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCCC)N=C=O
InChIInChI=1S/C11H17NO3/c1-3-5-6-7-10(12-9-13)8-15-11(14)4-2/h4,10H,2-3,5-8H2,1H3
InChIKeyKYQRAUWTRXADAA-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.00
Rot. Bonds8

About 2-isocyanatoheptyl prop-2-enoate

2-isocyanatoheptyl prop-2-enoate (PubChem CID 137478345) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-isocyanatoheptyl prop-2-enoate.

Molecular Properties

Compound Name2-isocyanatoheptyl prop-2-enoate
PubChem CID137478345
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-isocyanatoheptyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCCC)N=C=O
InChIInChI=1S/C11H17NO3/c1-3-5-6-7-10(12-9-13)8-15-11(14)4-2/h4,10H,2-3,5-8H2,1H3
InChIKeyKYQRAUWTRXADAA-UHFFFAOYSA-N
XLogP2.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.00
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-isocyanatoheptyl prop-2-enoate 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

3-isocyanatohexyl prop-2-enoate
CID 88743681
2-octyldecyl prop-2-enoate
CID 71353023
2-(prop-2-enoxymethyl)octadecyl prop-2-enoate
CID 171774458
2-butyldodecyl prop-2-enoate
CID 141303705
2-cyanooctyl prop-2-enoate
CID 155665658
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
(2-isocyanato-3-methylbutyl) prop-2-enoate
CID 150862263
2-(dimethylamino)octyl prop-2-enoate
CID 86745027
7-methyltridecyl prop-2-enoate
CID 139834261
6-methyltetradecyl prop-2-enoate
CID 87169125
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
prop-2-enyl 2-isocyanatohexanoate
CID 22163533

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoheptyl prop-2-enoate?
The IUPAC name of 2-isocyanatoheptyl prop-2-enoate (CID 137478345) is 2-isocyanatoheptyl prop-2-enoate.
What is the SMILES notation for 2-isocyanatoheptyl prop-2-enoate?
The canonical SMILES for 2-isocyanatoheptyl prop-2-enoate is C=CC(=O)OCC(CCCCC)N=C=O.
What is the InChIKey of 2-isocyanatoheptyl prop-2-enoate?
The InChIKey is KYQRAUWTRXADAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-5-6-7-10(12-9-13)8-15-11(14)4-2/h4,10H,2-3,5-8H2,1H3.
What are the key properties of 2-isocyanatoheptyl prop-2-enoate?
2-isocyanatoheptyl prop-2-enoate has a molecular weight of 211.26 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoheptyl prop-2-enoate is sourced from PubChem (CID 137478345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).