dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate

C12H16O4 — CID 102384885

IUPACdimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate
SMILESCOC(=O)C(CC1=CCCC=C1)C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h4,6-7,10H,3,5,8H2,1-2H3
InChIKeySJTKKFSMOIPABN-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.62
Rot. Bonds4

About dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate

dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate (PubChem CID 102384885) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate
PubChem CID102384885
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate
SMILESCOC(=O)C(CC1=CCCC=C1)C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h4,6-7,10H,3,5,8H2,1-2H3
InChIKeySJTKKFSMOIPABN-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.62
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-Cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate
CID 162826830
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioate
CID 11369199
trimethyl (E)-4-methylhex-3-ene-1,1,6-tricarboxylate
CID 12378524
dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate
CID 12635172
dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
CID 12772403
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
dimethyl 2-methyl-2-[(2E)-5-methylhexa-2,4-dienyl]propanedioate
CID 134980706
Diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
CID 15827924
Dimethyl methyl-(4-methyl-3-hexenyl)malonate
CID 53759849
Dimethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
CID 74072943
dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate
CID 10632900

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate?
The IUPAC name of dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate (CID 102384885) is dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate?
The canonical SMILES for dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate is COC(=O)C(CC1=CCCC=C1)C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate?
The InChIKey is SJTKKFSMOIPABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h4,6-7,10H,3,5,8H2,1-2H3.
What are the key properties of dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate?
dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate has a molecular weight of 224.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate is sourced from PubChem (CID 102384885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).