methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C14H22O6 — CID 5369118

IUPACmethyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1OC(C)(C)OC1CC(C)OC(C)=O
InChIInChI=1S/C14H22O6/c1-9(18-10(2)15)8-12-11(6-7-13(16)17-5)19-14(3,4)20-12/h6-7,9,11-12H,8H2,1-5H3/b7-6+
InChIKeyUROBRKAKVIONSZ-VOTSOKGWSA-N
MW286.32 g/mol
LogP1.58
Rot. Bonds5

About methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 5369118) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID5369118
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1OC(C)(C)OC1CC(C)OC(C)=O
InChIInChI=1S/C14H22O6/c1-9(18-10(2)15)8-12-11(6-7-13(16)17-5)19-14(3,4)20-12/h6-7,9,11-12H,8H2,1-5H3/b7-6+
InChIKeyUROBRKAKVIONSZ-VOTSOKGWSA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate 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

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Hyptolide
CID 11485463
Asperlin
CID 9859172
Pectinolide A
CID 10041041
[2-(3-Methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 35319
Anamarine
CID 5477554
Antibiotic U 13933
CID 72201058
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Spicigeroide
CID 10251859
D-asperlin
CID 21309563
[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 14757882
Synargentolide A
CID 44512486

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 5369118) is methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)/C=C/C1OC(C)(C)OC1CC(C)OC(C)=O.
What is the InChIKey of methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is UROBRKAKVIONSZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H22O6/c1-9(18-10(2)15)8-12-11(6-7-13(16)17-5)19-14(3,4)20-12/h6-7,9,11-12H,8H2,1-5H3/b7-6+.
What are the key properties of methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 286.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(2-acetyloxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 5369118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).