dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate

C12H18O4 — CID 15822806

IUPACdimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
SMILESC/C=C/C=C/CC(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-6-7-8-9-12(2,10(13)15-3)11(14)16-4/h5-8H,9H2,1-4H3/b6-5+,8-7+
InChIKeyHPNRUAXKJGRWOB-BSWSSELBSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds5

About dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate

dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate (PubChem CID 15822806) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
PubChem CID15822806
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
SMILESC/C=C/C=C/CC(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-6-7-8-9-12(2,10(13)15-3)11(14)16-4/h5-8H,9H2,1-4H3/b6-5+,8-7+
InChIKeyHPNRUAXKJGRWOB-BSWSSELBSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.86
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

Diethyl 2-allyl-2-methylmalonate
CID 4383937
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
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
((E)-But-2-enyl)malonic Acid Dimethyl Ester
CID 11041443
Dimethyl(3,3-dimethylallyl)malonate
CID 11820096
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 10914146
dimethyl 2-[(Z)-pent-2-enyl]propanedioate
CID 11367650
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate (CID 15822806) is dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate is C/C=C/C=C/CC(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate?
The InChIKey is HPNRUAXKJGRWOB-BSWSSELBSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-6-7-8-9-12(2,10(13)15-3)11(14)16-4/h5-8H,9H2,1-4H3/b6-5+,8-7+.
What are the key properties of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate?
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate is sourced from PubChem (CID 15822806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).