2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate

C13H19NO5 — CID 129107800

IUPAC2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCCN=C=O
InChIInChI=1S/C13H19NO5/c1-2-12(16)18-9-10-19-13(17)7-5-3-4-6-8-14-11-15/h2H,1,3-10H2
InChIKeyLIIWEVIAYFLOQS-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.55
Rot. Bonds11

About 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate

2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate (PubChem CID 129107800) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
PubChem CID129107800
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
SMILESC=CC(=O)OCCOC(=O)CCCCCCN=C=O
InChIInChI=1S/C13H19NO5/c1-2-12(16)18-9-10-19-13(17)7-5-3-4-6-8-14-11-15/h2H,1,3-10H2
InChIKeyLIIWEVIAYFLOQS-UHFFFAOYSA-N
XLogP1.55
TPSA82.03 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 ≤ 51.55
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

2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
CID 129107802
2-prop-2-enoyloxyethyl 6-cyanatohexanoate
CID 129129909
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
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
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate (CID 129107800) is 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate is C=CC(=O)OCCOC(=O)CCCCCCN=C=O.
What is the InChIKey of 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate?
The InChIKey is LIIWEVIAYFLOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-2-12(16)18-9-10-19-13(17)7-5-3-4-6-8-14-11-15/h2H,1,3-10H2.
What are the key properties of 2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate?
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate has a molecular weight of 269.30 g/mol, XLogP of 1.55, 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-isocyanatoheptanoate is sourced from PubChem (CID 129107800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).