methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate

C17H22O5 — CID 134882739

IUPACmethyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate
SMILESC=CCOCC1(C=C)CC(=O)C(C(=C)C(=O)OC)=C(OC)C1
InChIInChI=1S/C17H22O5/c1-6-8-22-11-17(7-2)9-13(18)15(14(10-17)20-4)12(3)16(19)21-5/h6-7H,1-3,8-11H2,4-5H3
InChIKeyHPALCXQRGMKXJP-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.35
Rot. Bonds8

About methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate

methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate (PubChem CID 134882739) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate
PubChem CID134882739
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate
SMILESC=CCOCC1(C=C)CC(=O)C(C(=C)C(=O)OC)=C(OC)C1
InChIInChI=1S/C17H22O5/c1-6-8-22-11-17(7-2)9-13(18)15(14(10-17)20-4)12(3)16(19)21-5/h6-7H,1-3,8-11H2,4-5H3
InChIKeyHPALCXQRGMKXJP-UHFFFAOYSA-N
XLogP2.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate with MolForge

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Related Compounds

Colletoin A
CID 164625613
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
dimethyl (5aS,7E,9E,11aS)-3,3,5a-trimethyl-1-oxo-2,4,6,11,11a,12-hexahydrocycloocta[b]chromene-8,9-dicarboxylate
CID 101782331
dimethyl (5aS,7E,9E,11aS)-3,3,5a,11a-tetramethyl-1-oxo-4,6,11,12-tetrahydro-2H-cycloocta[b]chromene-8,9-dicarboxylate
CID 101782333
Ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 134877980
ethyl (5S,6R)-8-ethoxy-6-methyl-10-oxospiro[4.5]deca-3,8-diene-3-carboxylate
CID 21674994
dimethyl (1S,9S,11E,13E)-1,9-dimethyl-6-oxo-2-oxatricyclo[7.6.0.03,7]pentadeca-3(7),11,13-triene-12,13-dicarboxylate
CID 101782334
Ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
CID 102258169
Methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate
CID 134995497
Ethyl 3-(4,4-dimethyl-6-oxo-2-prop-2-enoxycyclohexen-1-yl)propanoate
CID 135024546
tripropan-2-yl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate
CID 177853498
Methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
CID 21772042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate (CID 134882739) is methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate is C=CCOCC1(C=C)CC(=O)C(C(=C)C(=O)OC)=C(OC)C1.
What is the InChIKey of methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate?
The InChIKey is HPALCXQRGMKXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-6-8-22-11-17(7-2)9-13(18)15(14(10-17)20-4)12(3)16(19)21-5/h6-7H,1-3,8-11H2,4-5H3.
What are the key properties of methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate?
methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate is sourced from PubChem (CID 134882739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).