diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate

C17H23O4+ — CID 138971849

IUPACdiethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate
SMILESCCOC(=O)C(C)(C/C=C1\C=CC(C)=C[CH+]1)C(=O)OCC
InChIInChI=1S/C17H23O4/c1-5-20-15(18)17(4,16(19)21-6-2)12-11-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3/q+1
InChIKeyJHXPBSREJQKEKC-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.16
Rot. Bonds6

About diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate

diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate (PubChem CID 138971849) has the molecular formula C17H23O4+ and a molecular weight of 291.37 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate
PubChem CID138971849
Molecular FormulaC17H23O4+
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Namediethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate
SMILESCCOC(=O)C(C)(C/C=C1\C=CC(C)=C[CH+]1)C(=O)OCC
InChIInChI=1S/C17H23O4/c1-5-20-15(18)17(4,16(19)21-6-2)12-11-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3/q+1
InChIKeyJHXPBSREJQKEKC-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl (3-methylbut-2-enyl)malonate
CID 89748
Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 10914146
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
CID 15822806
Dimethyl 2-methyl-2-(3-methyl-1-vinylbut-2-enyl)malonate
CID 22986738
diethyl 3-[(E)-2-methylhex-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198579
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101414116

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate (CID 138971849) is diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate is CCOC(=O)C(C)(C/C=C1\C=CC(C)=C[CH+]1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate?
The InChIKey is JHXPBSREJQKEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O4/c1-5-20-15(18)17(4,16(19)21-6-2)12-11-14-9-7-13(3)8-10-14/h7-11H,5-6,12H2,1-4H3/q+1.
What are the key properties of diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate?
diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate has a molecular weight of 291.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(2Z)-2-(4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]propanedioate is sourced from PubChem (CID 138971849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).