dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate

C13H20O4 — CID 11413775

IUPACdimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(CC(C)=C=C(C)C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-9(2)7-10(3)8-13(4,11(14)16-5)12(15)17-6/h8H2,1-6H3
InChIKeyYSXDQBJRZPUSQE-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.24
Rot. Bonds4

About dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate

dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate (PubChem CID 11413775) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate
PubChem CID11413775
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(CC(C)=C=C(C)C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-9(2)7-10(3)8-13(4,11(14)16-5)12(15)17-6/h8H2,1-6H3
InChIKeyYSXDQBJRZPUSQE-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.24
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

Dimethyl methyl(propyl)propanedioate
CID 13460036
Diethyl 2-(2-methylallyl)malonate
CID 240540
Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
Propanedioic acid, (2-methyl-2-propenyl)-, dimethyl ester
CID 565665
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, dimethyl ester
CID 11127576
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
Dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate
CID 135042474
Diethyl 2-methylidenecyclobutane-1,1-dicarboxylate
CID 102030958
Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
CID 239611
Diethyl bis(2-methylprop-2-en-1-yl)propanedioate
CID 240537
Dimethyl methyl-(4-methyl-3-hexenyl)malonate
CID 53759849
Dimethyl 2-but-3-enyl-2-(4-methylpenta-2,3-dienyl)propanedioate
CID 11277117

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate?
The IUPAC name of dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate (CID 11413775) is dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate is COC(=O)C(C)(CC(C)=C=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate?
The InChIKey is YSXDQBJRZPUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)7-10(3)8-13(4,11(14)16-5)12(15)17-6/h8H2,1-6H3.
What are the key properties of dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate?
dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,4-dimethylpenta-2,3-dienyl)-2-methylpropanedioate is sourced from PubChem (CID 11413775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).