dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate

C16H22O4 — CID 44622895

IUPACdimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CC=C=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O4/c1-6-7-8-11-16(14(17)19-4,15(18)20-5)12-9-10-13(2)3/h6-9H,1,11-12H2,2-5H3/b8-7+
InChIKeyRLNPSLBAEPOOBP-BQYQJAHWSA-N
MW278.35 g/mol
LogP2.96
Rot. Bonds7

About dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate

dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 44622895) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID44622895
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CC=C=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O4/c1-6-7-8-11-16(14(17)19-4,15(18)20-5)12-9-10-13(2)3/h6-9H,1,11-12H2,2-5H3/b8-7+
InChIKeyRLNPSLBAEPOOBP-BQYQJAHWSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Dimethyl diallylmalonate
CID 3084608
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
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-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
CID 12772403
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-prop-2-enylpropanedioate
CID 15369600
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
CID 15822806

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 44622895) is dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(CC=C=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is RLNPSLBAEPOOBP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-7-8-11-16(14(17)19-4,15(18)20-5)12-9-10-13(2)3/h6-9H,1,11-12H2,2-5H3/b8-7+.
What are the key properties of dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 44622895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).