2-prop-2-enoyloxyethyl 7-cyanatoheptanoate

C13H19NO5 — CID 129107802

IUPAC2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCCOC#N
InChIInChI=1S/C13H19NO5/c1-2-12(15)18-9-10-19-13(16)7-5-3-4-6-8-17-11-14/h2H,1,3-10H2
InChIKeyIYZBVUMINSGSNN-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.71
Rot. Bonds11

About 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate

2-prop-2-enoyloxyethyl 7-cyanatoheptanoate (PubChem CID 129107802) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
PubChem CID129107802
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCCOC#N
InChIInChI=1S/C13H19NO5/c1-2-12(15)18-9-10-19-13(16)7-5-3-4-6-8-17-11-14/h2H,1,3-10H2
InChIKeyIYZBVUMINSGSNN-UHFFFAOYSA-N
XLogP1.71
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl 6-cyanatohexanoate
CID 129129909
3-cyanatopropyl prop-2-enoate
CID 54399248
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate (CID 129107802) is 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate is C=CC(=O)OCCOC(=O)CCCCCCOC#N.
What is the InChIKey of 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate?
The InChIKey is IYZBVUMINSGSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-2-12(15)18-9-10-19-13(16)7-5-3-4-6-8-17-11-14/h2H,1,3-10H2.
What are the key properties of 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate?
2-prop-2-enoyloxyethyl 7-cyanatoheptanoate has a molecular weight of 269.30 g/mol, XLogP of 1.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 7-cyanatoheptanoate is sourced from PubChem (CID 129107802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).