2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate

C14H21NO5 — CID 129129906

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCOC#N
InChIInChI=1S/C14H21NO5/c1-12(2)14(17)20-10-9-19-13(16)7-5-3-4-6-8-18-11-15/h1,3-10H2,2H3
InChIKeyFOXILTYCCAMVEL-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.10
Rot. Bonds11

About 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate

2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate (PubChem CID 129129906) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
PubChem CID129129906
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCOC#N
InChIInChI=1S/C14H21NO5/c1-12(2)14(17)20-10-9-19-13(16)7-5-3-4-6-8-18-11-15/h1,3-10H2,2H3
InChIKeyFOXILTYCCAMVEL-UHFFFAOYSA-N
XLogP2.10
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.10
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'}

Analyze 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798
2-(3-cyanatopropanoyloxy)ethyl 2-methylprop-2-enoate
CID 129129901
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
CID 58241584
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
CID 129107802
2-prop-2-enoyloxyethyl 6-cyanatohexanoate
CID 129129909
[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate
CID 58113305
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate (CID 129129906) is 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate is C=C(C)C(=O)OCCOC(=O)CCCCCCOC#N.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate?
The InChIKey is FOXILTYCCAMVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-12(2)14(17)20-10-9-19-13(16)7-5-3-4-6-8-18-11-15/h1,3-10H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate?
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate has a molecular weight of 283.32 g/mol, XLogP of 2.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate is sourced from PubChem (CID 129129906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).