triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate

C21H30O6 — CID 23630952

IUPACtriethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate
SMILESCCOC(=O)/C=C/C=C(\C)CC(CC=C1CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H30O6/c1-5-25-18(22)10-8-9-16(4)15-21(19(23)26-6-2,20(24)27-7-3)14-13-17-11-12-17/h8-10,13H,5-7,11-12,14-15H2,1-4H3/b10-8+,16-9+
InChIKeyMOHNESPQYPXACR-VYWHLGQJSA-N
MW378.47 g/mol
LogP3.66
Rot. Bonds11

About triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate

triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate (PubChem CID 23630952) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate
PubChem CID23630952
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Nametriethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate
SMILESCCOC(=O)/C=C/C=C(\C)CC(CC=C1CC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H30O6/c1-5-25-18(22)10-8-9-16(4)15-21(19(23)26-6-2,20(24)27-7-3)14-13-17-11-12-17/h8-10,13H,5-7,11-12,14-15H2,1-4H3/b10-8+,16-9+
InChIKeyMOHNESPQYPXACR-VYWHLGQJSA-N
XLogP3.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Pyrethrin II
CID 5281555
Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta(E)))-
CID 5371904
((1S)-2-methyl-4-oxo-3-((2E)-penta-2,4-dienyl)cyclopent-2-en-1-yl) (1R,3R)-3-((E)-3-methoxy-2-methyl-3-oxo-prop-1-enyl)-2,2-dimethyl-cyclopropanecarboxylate
CID 6433155
cis-[(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6443099
2-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl 3-(3-methoxy-2-methyl-3-oxo-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylate
CID 583586
Ethyl spiro[2.4]hepta-4,6-diene-7-carboxylate
CID 10975819
[2-Methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12314789
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 5852185
(5-Methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 73555266
trans-methyl (2S,3S)-1-acetyl-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 11022291
diethyl (E)-6-acetyl-6-methylhept-2-enedioate
CID 14491868

Frequently Asked Questions

What is the IUPAC name of triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate?
The IUPAC name of triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate (CID 23630952) is triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate.
What is the SMILES notation for triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate?
The canonical SMILES for triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate is CCOC(=O)/C=C/C=C(\C)CC(CC=C1CC1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate?
The InChIKey is MOHNESPQYPXACR-VYWHLGQJSA-N. The full InChI is InChI=1S/C21H30O6/c1-5-25-18(22)10-8-9-16(4)15-21(19(23)26-6-2,20(24)27-7-3)14-13-17-11-12-17/h8-10,13H,5-7,11-12,14-15H2,1-4H3/b10-8+,16-9+.
What are the key properties of triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate?
triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate is sourced from PubChem (CID 23630952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).