(11-isocyanato-2-methylundecyl) prop-2-enoate

C16H27NO3 — CID 175571488

IUPAC(11-isocyanato-2-methylundecyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)CCCCCCCCCN=C=O
InChIInChI=1S/C16H27NO3/c1-3-16(19)20-13-15(2)11-9-7-5-4-6-8-10-12-17-14-18/h3,15H,1,4-13H2,2H3
InChIKeyGBDDUMRWCPGINP-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.81
Rot. Bonds13

About (11-isocyanato-2-methylundecyl) prop-2-enoate

(11-isocyanato-2-methylundecyl) prop-2-enoate (PubChem CID 175571488) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (11-isocyanato-2-methylundecyl) prop-2-enoate.

Molecular Properties

Compound Name(11-isocyanato-2-methylundecyl) prop-2-enoate
PubChem CID175571488
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(11-isocyanato-2-methylundecyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)CCCCCCCCCN=C=O
InChIInChI=1S/C16H27NO3/c1-3-16(19)20-13-15(2)11-9-7-5-4-6-8-10-12-17-14-18/h3,15H,1,4-13H2,2H3
InChIKeyGBDDUMRWCPGINP-UHFFFAOYSA-N
XLogP3.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.81
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 (11-isocyanato-2-methylundecyl) 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

10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
(8-amino-2-methyloctyl) prop-2-enoate
CID 150808477
(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate
CID 150764031
1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 159664397
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800
1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
CID 87570156
1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
(2-isocyanato-3-methylbutyl) prop-2-enoate
CID 150862263
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2-isocyanatoheptyl prop-2-enoate
CID 137478345
1-isocyanato-23-methyltetracosane
CID 140840712

Frequently Asked Questions

What is the IUPAC name of (11-isocyanato-2-methylundecyl) prop-2-enoate?
The IUPAC name of (11-isocyanato-2-methylundecyl) prop-2-enoate (CID 175571488) is (11-isocyanato-2-methylundecyl) prop-2-enoate.
What is the SMILES notation for (11-isocyanato-2-methylundecyl) prop-2-enoate?
The canonical SMILES for (11-isocyanato-2-methylundecyl) prop-2-enoate is C=CC(=O)OCC(C)CCCCCCCCCN=C=O.
What is the InChIKey of (11-isocyanato-2-methylundecyl) prop-2-enoate?
The InChIKey is GBDDUMRWCPGINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-16(19)20-13-15(2)11-9-7-5-4-6-8-10-12-17-14-18/h3,15H,1,4-13H2,2H3.
What are the key properties of (11-isocyanato-2-methylundecyl) prop-2-enoate?
(11-isocyanato-2-methylundecyl) prop-2-enoate has a molecular weight of 281.40 g/mol, XLogP of 3.81, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-isocyanato-2-methylundecyl) prop-2-enoate is sourced from PubChem (CID 175571488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).