(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate

C13H17NO5 — CID 141231791

IUPAC(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCC)(OC(=O)C=C)C(C)N=C=O
InChIInChI=1S/C13H17NO5/c1-5-8-13(10(4)14-9-15,18-11(16)6-2)19-12(17)7-3/h6-7,10H,2-3,5,8H2,1,4H3
InChIKeyGREZRRLXEMOTNW-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.67
Rot. Bonds8

About (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate

(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate (PubChem CID 141231791) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
PubChem CID141231791
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCC)(OC(=O)C=C)C(C)N=C=O
InChIInChI=1S/C13H17NO5/c1-5-8-13(10(4)14-9-15,18-11(16)6-2)19-12(17)7-3/h6-7,10H,2-3,5,8H2,1,4H3
InChIKeyGREZRRLXEMOTNW-UHFFFAOYSA-N
XLogP1.67
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2-hydroxy-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141398047
3-methylhexan-3-yl prop-2-enoate
CID 87498844
(1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 87270887
3-isocyanatopentan-2-yl prop-2-enoate
CID 57103280
(3-methyl-2-oxohexan-3-yl) prop-2-enoate
CID 177124679
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
3-isocyanatohexyl prop-2-enoate
CID 88743681
(2-isocyanato-3-methylbutyl) prop-2-enoate
CID 150862263
3-methoxyhexan-3-yl prop-2-enoate
CID 118937172
formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807
(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
CID 154432849

Frequently Asked Questions

What is the IUPAC name of (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate?
The IUPAC name of (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate (CID 141231791) is (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate.
What is the SMILES notation for (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate?
The canonical SMILES for (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate is C=CC(=O)OC(CCC)(OC(=O)C=C)C(C)N=C=O.
What is the InChIKey of (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate?
The InChIKey is GREZRRLXEMOTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-5-8-13(10(4)14-9-15,18-11(16)6-2)19-12(17)7-3/h6-7,10H,2-3,5,8H2,1,4H3.
What are the key properties of (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate?
(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate has a molecular weight of 267.28 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate is sourced from PubChem (CID 141231791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).