2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate

C13H17O5- — CID 158542543

IUPAC2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate
SMILESC=CC1OC(C=C)C(C(=O)OCCC)C1C(=O)[O-]
InChIInChI=1S/C13H18O5/c1-4-7-17-13(16)11-9(6-3)18-8(5-2)10(11)12(14)15/h5-6,8-11H,2-4,7H2,1H3,(H,14,15)/p-1
InChIKeyHORYZRAABDSKNK-UHFFFAOYSA-M
MW253.27 g/mol
LogP0.06
Rot. Bonds6

About 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate

2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate (PubChem CID 158542543) has the molecular formula C13H17O5- and a molecular weight of 253.27 g/mol. Its IUPAC name is 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate.

Molecular Properties

Compound Name2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate
PubChem CID158542543
Molecular FormulaC13H17O5-
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate
SMILESC=CC1OC(C=C)C(C(=O)OCCC)C1C(=O)[O-]
InChIInChI=1S/C13H18O5/c1-4-7-17-13(16)11-9(6-3)18-8(5-2)10(11)12(14)15/h5-6,8-11H,2-4,7H2,1H3,(H,14,15)/p-1
InChIKeyHORYZRAABDSKNK-UHFFFAOYSA-M
XLogP0.06
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-azaniumylethoxycarbonyl)-2,5-bis(ethenyl)oxolane-3-carboxylate
CID 153439310
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
dipropyl oxirane-2,3-dicarboxylate
CID 58624990
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
carbamic acid;propyl prop-2-enoate
CID 87571569
magnesium propyl carbonate
CID 22154995
calcium propyl carbonate
CID 158672692
ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate
CID 25058567
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
propyl 4-oxocyclohexane-1-carboxylate
CID 129121656

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate?
The IUPAC name of 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate (CID 158542543) is 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate.
What is the SMILES notation for 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate?
The canonical SMILES for 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate is C=CC1OC(C=C)C(C(=O)OCCC)C1C(=O)[O-].
What is the InChIKey of 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate?
The InChIKey is HORYZRAABDSKNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O5/c1-4-7-17-13(16)11-9(6-3)18-8(5-2)10(11)12(14)15/h5-6,8-11H,2-4,7H2,1H3,(H,14,15)/p-1.
What are the key properties of 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate?
2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(ethenyl)-4-propoxycarbonyloxolane-3-carboxylate is sourced from PubChem (CID 158542543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).