ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate

C15H22O6 — CID 15359271

IUPACethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCC1(C)OC1C(=O)CCC(=O)OC
InChIInChI=1S/C15H22O6/c1-4-20-13(18)7-5-6-10-15(2)14(21-15)11(16)8-9-12(17)19-3/h5,7,14H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyWWOAAGCGOXDMEN-FNORWQNLSA-N
MW298.34 g/mol
LogP1.57
Rot. Bonds9

About ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate

ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate (PubChem CID 15359271) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate
PubChem CID15359271
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Nameethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCC1(C)OC1C(=O)CCC(=O)OC
InChIInChI=1S/C15H22O6/c1-4-20-13(18)7-5-6-10-15(2)14(21-15)11(16)8-9-12(17)19-3/h5,7,14H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyWWOAAGCGOXDMEN-FNORWQNLSA-N
XLogP1.57
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-Dehydrosinulariolide
CID 137628341
(4S,6S,8Z,11S)-6,10,10-trimethyl-5,12-dioxatricyclo[9.2.1.04,6]tetradeca-1(14),8-diene-7,13-dione
CID 134148181
6|A,7|A-Epoxyasteriscunolide A
CID 163196508
(1R,3S,5S,7E,9S,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
CID 44518135
Crassocolide N
CID 54764414
[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate
CID 10503539
(4R,6S,8E,11S)-6,10,10-trimethyl-5,12-dioxatricyclo[9.2.1.04,6]tetradeca-1(14),8-diene-7,13-dione
CID 168282148
Cembranolide B
CID 15602596
methyl (2Z)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate
CID 23651316
[(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 101277247
methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate
CID 162858645
(1R,3S,5R,8E,13R)-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-ene-12,15-dione
CID 162861172

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate (CID 15359271) is ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate is CCOC(=O)/C=C/CCC1(C)OC1C(=O)CCC(=O)OC.
What is the InChIKey of ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate?
The InChIKey is WWOAAGCGOXDMEN-FNORWQNLSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-20-13(18)7-5-6-10-15(2)14(21-15)11(16)8-9-12(17)19-3/h5,7,14H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate?
ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[3-(4-methoxy-4-oxobutanoyl)-2-methyloxiran-2-yl]pent-2-enoate is sourced from PubChem (CID 15359271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).