dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate

C16H20O4 — CID 10891122

IUPACdimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
SMILESCOC(=O)C(C=C=C(C)C)(C(=O)OC)C1C=CC=CC1
InChIInChI=1S/C16H20O4/c1-12(2)10-11-16(14(17)19-3,15(18)20-4)13-8-6-5-7-9-13/h5-8,11,13H,9H2,1-4H3
InChIKeyIYEJPUXXKXYIRS-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.57
Rot. Bonds4

About dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate

dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate (PubChem CID 10891122) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
PubChem CID10891122
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namedimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
SMILESCOC(=O)C(C=C=C(C)C)(C(=O)OC)C1C=CC=CC1
InChIInChI=1S/C16H20O4/c1-12(2)10-11-16(14(17)19-3,15(18)20-4)13-8-6-5-7-9-13/h5-8,11,13H,9H2,1-4H3
InChIKeyIYEJPUXXKXYIRS-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester
CID 118200
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 10914146
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
CID 12772403
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-[(E)-3-cyclopropyl-2-methylprop-2-enyl]-2-prop-2-enylpropanedioate
CID 101945243
Diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
CID 15827924
Dimethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
CID 74072943
dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate
CID 10632900
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The IUPAC name of dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate (CID 10891122) is dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate.
What is the SMILES notation for dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The canonical SMILES for dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate is COC(=O)C(C=C=C(C)C)(C(=O)OC)C1C=CC=CC1.
What is the InChIKey of dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate?
The InChIKey is IYEJPUXXKXYIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(2)10-11-16(14(17)19-3,15(18)20-4)13-8-6-5-7-9-13/h5-8,11,13H,9H2,1-4H3.
What are the key properties of dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate?
dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate has a molecular weight of 276.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate is sourced from PubChem (CID 10891122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).