5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate

C15H22O8 — CID 24756380

IUPAC5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate
SMILESC=C(C(=O)OCC)C(CCC(C(=O)OC)C(=O)OC)OC(C)=O
InChIInChI=1S/C15H22O8/c1-6-22-13(17)9(2)12(23-10(3)16)8-7-11(14(18)20-4)15(19)21-5/h11-12H,2,6-8H2,1,3-5H3
InChIKeyCKWNVWJOITUBKY-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.78
Rot. Bonds9

About 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate

5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate (PubChem CID 24756380) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate
PubChem CID24756380
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate
SMILESC=C(C(=O)OCC)C(CCC(C(=O)OC)C(=O)OC)OC(C)=O
InChIInChI=1S/C15H22O8/c1-6-22-13(17)9(2)12(23-10(3)16)8-7-11(14(18)20-4)15(19)21-5/h11-12H,2,6-8H2,1,3-5H3
InChIKeyCKWNVWJOITUBKY-UHFFFAOYSA-N
XLogP0.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate 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

ethyl 2-[(2S,3R,4R,5S)-4-acetyloxy-2-ethyl-3,5-dimethyloxolan-2-yl]prop-2-enoate
CID 59638528
2-[2-[[5-(2-Methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate
CID 143368684
Methyl 3,6-dimethyl-5-methylidene-2-(2-methylpropyl)-4-oxooxane-3-carboxylate
CID 156147775
methyl (2S,3R,6R)-3,6-dimethyl-5-methylidene-2-(2-methylpropyl)-4-oxooxane-3-carboxylate
CID 156147784
methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
CID 168999405
Methyl 3,6-dimethyl-5-methylidene-4-oxo-2-propyloxane-3-carboxylate
CID 168999408
methyl (2R,3S,4S)-4-acetyloxy-2-ethyl-3-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 174153658
Methyl 3,5-dihydroxy-4,4,6-trimethyl-2-methylideneheptanoate
CID 174491536
Methyl 2-methylidene-4-(oxetan-2-yl)hexanoate
CID 174667375
Methyl 2-[(2-ethyloxetan-3-yl)methyl]prop-2-enoate
CID 174778329
Methyl 2-methylidene-4-(oxetan-2-yl)pentanoate
CID 175276046
tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate
CID 11185221

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate?
The IUPAC name of 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate (CID 24756380) is 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate?
The canonical SMILES for 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate is C=C(C(=O)OCC)C(CCC(C(=O)OC)C(=O)OC)OC(C)=O.
What is the InChIKey of 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate?
The InChIKey is CKWNVWJOITUBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8/c1-6-22-13(17)9(2)12(23-10(3)16)8-7-11(14(18)20-4)15(19)21-5/h11-12H,2,6-8H2,1,3-5H3.
What are the key properties of 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate?
5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate has a molecular weight of 330.33 g/mol, XLogP of 0.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate is sourced from PubChem (CID 24756380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).