10-isocyanatodecan-2-yl prop-2-enoate

C14H23NO3 — CID 141427144

IUPAC10-isocyanatodecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCCCCCCN=C=O
InChIInChI=1S/C14H23NO3/c1-3-14(17)18-13(2)10-8-6-4-5-7-9-11-15-12-16/h3,13H,1,4-11H2,2H3
InChIKeyOFXVCFZBXCTWHX-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.17
Rot. Bonds11

About 10-isocyanatodecan-2-yl prop-2-enoate

10-isocyanatodecan-2-yl prop-2-enoate (PubChem CID 141427144) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 10-isocyanatodecan-2-yl prop-2-enoate.

Molecular Properties

Compound Name10-isocyanatodecan-2-yl prop-2-enoate
PubChem CID141427144
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name10-isocyanatodecan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCCCCCCCN=C=O
InChIInChI=1S/C14H23NO3/c1-3-14(17)18-13(2)10-8-6-4-5-7-9-11-15-12-16/h3,13H,1,4-11H2,2H3
InChIKeyOFXVCFZBXCTWHX-UHFFFAOYSA-N
XLogP3.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.17
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'}

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Related Compounds

4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate
CID 150764031
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
CID 87570156
6-triiodosilylhexan-2-yl prop-2-enoate
CID 168864108
9-trihydroxysilylnonan-2-yl prop-2-enoate
CID 176894316
15-triiodosilylpentadecan-2-yl prop-2-enoate
CID 168864274
CID 168864103
CID 168864103
CID 168864161
CID 168864161
5-methylhexan-2-yl prop-2-enoate
CID 151222941
21-[chloro(dimethyl)silyl]henicosan-2-yl prop-2-enoate
CID 168864206

Frequently Asked Questions

What is the IUPAC name of 10-isocyanatodecan-2-yl prop-2-enoate?
The IUPAC name of 10-isocyanatodecan-2-yl prop-2-enoate (CID 141427144) is 10-isocyanatodecan-2-yl prop-2-enoate.
What is the SMILES notation for 10-isocyanatodecan-2-yl prop-2-enoate?
The canonical SMILES for 10-isocyanatodecan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCCCCCCCN=C=O.
What is the InChIKey of 10-isocyanatodecan-2-yl prop-2-enoate?
The InChIKey is OFXVCFZBXCTWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-14(17)18-13(2)10-8-6-4-5-7-9-11-15-12-16/h3,13H,1,4-11H2,2H3.
What are the key properties of 10-isocyanatodecan-2-yl prop-2-enoate?
10-isocyanatodecan-2-yl prop-2-enoate has a molecular weight of 253.34 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyanatodecan-2-yl prop-2-enoate is sourced from PubChem (CID 141427144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).