ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate

C14H20O5 — CID 11821601

IUPACethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate
SMILESC=CCC(CC(=O)CCC1OCCO1)C(=O)OC=C
InChIInChI=1S/C14H20O5/c1-3-5-11(14(16)17-4-2)10-12(15)6-7-13-18-8-9-19-13/h3-4,11,13H,1-2,5-10H2
InChIKeyLCWQQVKGKALYLL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.98
Rot. Bonds9

About ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate

ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate (PubChem CID 11821601) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate.

Molecular Properties

Compound Nameethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate
PubChem CID11821601
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate
SMILESC=CCC(CC(=O)CCC1OCCO1)C(=O)OC=C
InChIInChI=1S/C14H20O5/c1-3-5-11(14(16)17-4-2)10-12(15)6-7-13-18-8-9-19-13/h3-4,11,13H,1-2,5-10H2
InChIKeyLCWQQVKGKALYLL-UHFFFAOYSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one
CID 11064133
Prop-2-enyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate
CID 135070668
(2R)-2-(1,3-dioxolan-2-ylmethyl)-3-ethenylcyclopentan-1-one
CID 167022228
trans-(2R,3R)-2-(1,3-dioxolan-2-ylmethyl)-3-ethenylcyclopentan-1-one
CID 167022496
(5S)-4-(methoxymethoxy)-5-methyl-3-non-8-enyloxolan-2-one
CID 10062439

Frequently Asked Questions

What is the IUPAC name of ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate?
The IUPAC name of ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate (CID 11821601) is ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate.
What is the SMILES notation for ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate?
The canonical SMILES for ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate is C=CCC(CC(=O)CCC1OCCO1)C(=O)OC=C.
What is the InChIKey of ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate?
The InChIKey is LCWQQVKGKALYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-5-11(14(16)17-4-2)10-12(15)6-7-13-18-8-9-19-13/h3-4,11,13H,1-2,5-10H2.
What are the key properties of ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate?
ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate has a molecular weight of 268.31 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 6-(1,3-dioxolan-2-yl)-4-oxo-2-prop-2-enylhexanoate is sourced from PubChem (CID 11821601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).