diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate

C20H28O5 — CID 135007325

IUPACdiethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate
SMILESC=CCCCC/C=C1/C(=C)CC(C(=O)OCC)(C(=O)OCC)CC1=O
InChIInChI=1S/C20H28O5/c1-5-8-9-10-11-12-16-15(4)13-20(14-17(16)21,18(22)24-6-2)19(23)25-7-3/h5,12H,1,4,6-11,13-14H2,2-3H3/b16-12-
InChIKeyJRVAFFCEHYCXML-VBKFSLOCSA-N
MW348.44 g/mol
LogP3.69
Rot. Bonds9

About diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate

diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate (PubChem CID 135007325) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate
PubChem CID135007325
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namediethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate
SMILESC=CCCCC/C=C1/C(=C)CC(C(=O)OCC)(C(=O)OCC)CC1=O
InChIInChI=1S/C20H28O5/c1-5-8-9-10-11-12-16-15(4)13-20(14-17(16)21,18(22)24-6-2)19(23)25-7-3/h5,12H,1,4,6-11,13-14H2,2-3H3/b16-12-
InChIKeyJRVAFFCEHYCXML-VBKFSLOCSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102275271
deca-1,9-diene;ethyl carbamate
CID 158614970
diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 177457802
diethyl 5-oxo-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
CID 71603292
ethyl (2S)-4-methyl-5-oxo-1-pent-4-enyl-2-prop-2-enylpyrrolidine-2-carboxylate
CID 102589554
ethyl hept-6-enoate
CID 560341
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
ethyl hex-5-enyl carbonate
CID 45140691
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 100987141

Frequently Asked Questions

What is the IUPAC name of diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate (CID 135007325) is diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate is C=CCCCC/C=C1/C(=C)CC(C(=O)OCC)(C(=O)OCC)CC1=O.
What is the InChIKey of diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate?
The InChIKey is JRVAFFCEHYCXML-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-8-9-10-11-12-16-15(4)13-20(14-17(16)21,18(22)24-6-2)19(23)25-7-3/h5,12H,1,4,6-11,13-14H2,2-3H3/b16-12-.
What are the key properties of diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate?
diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4Z)-4-hept-6-enylidene-3-methylidene-5-oxocyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 135007325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).