(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate

C18H27NO5 — CID 150764031

IUPAC(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CC)CC(CCCCCCN=C=O)OC(=O)C=C
InChIInChI=1S/C18H27NO5/c1-4-15(23-17(21)5-2)13-16(24-18(22)6-3)11-9-7-8-10-12-19-14-20/h5-6,15-16H,2-4,7-13H2,1H3
InChIKeyJYKYUCOGGNDIHM-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.27
Rot. Bonds14

About (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate

(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate (PubChem CID 150764031) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate
PubChem CID150764031
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CC)CC(CCCCCCN=C=O)OC(=O)C=C
InChIInChI=1S/C18H27NO5/c1-4-15(23-17(21)5-2)13-16(24-18(22)6-3)11-9-7-8-10-12-19-14-20/h5-6,15-16H,2-4,7-13H2,1H3
InChIKeyJYKYUCOGGNDIHM-UHFFFAOYSA-N
XLogP3.27
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144
5-prop-2-enoyloxynonan-3-yl prop-2-enoate
CID 102116715
dodecan-3-yl prop-2-enoate
CID 543279
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
CID 87570156
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
5-ethylhexadecan-7-yl prop-2-enoate
CID 150115534
ethanol;octan-3-yl prop-2-enoate
CID 158914224
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074

Frequently Asked Questions

What is the IUPAC name of (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate?
The IUPAC name of (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate (CID 150764031) is (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate.
What is the SMILES notation for (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate?
The canonical SMILES for (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate is C=CC(=O)OC(CC)CC(CCCCCCN=C=O)OC(=O)C=C.
What is the InChIKey of (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate?
The InChIKey is JYKYUCOGGNDIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-15(23-17(21)5-2)13-16(24-18(22)6-3)11-9-7-8-10-12-19-14-20/h5-6,15-16H,2-4,7-13H2,1H3.
What are the key properties of (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate?
(11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 3.27, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-isocyanato-5-prop-2-enoyloxyundecan-3-yl) prop-2-enoate is sourced from PubChem (CID 150764031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).