dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate

C13H20O4 — CID 22986738

IUPACdimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate
SMILESC=CC(C=C(C)C)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-7-10(8-9(2)3)13(4,11(14)16-5)12(15)17-6/h7-8,10H,1H2,2-6H3
InChIKeyCTAVJVGCNJKBLF-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.11
Rot. Bonds5

About dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate

dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate (PubChem CID 22986738) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate
PubChem CID22986738
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate
SMILESC=CC(C=C(C)C)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-7-10(8-9(2)3)13(4,11(14)16-5)12(15)17-6/h7-8,10H,1H2,2-6H3
InChIKeyCTAVJVGCNJKBLF-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
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CID 565394
Diethyl (3-methylbut-2-enyl)malonate
CID 89748
methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate
CID 13076812
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
Dimethyl 2-but-3-en-2-ylpropanedioate
CID 10910248
Dimethyl 2-(1',1'-dimethylallyl)malonate
CID 10910529
((E)-But-2-enyl)malonic Acid Dimethyl Ester
CID 11041443
Dimethyl(3,3-dimethylallyl)malonate
CID 11820096
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate?
The IUPAC name of dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate (CID 22986738) is dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate is C=CC(C=C(C)C)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate?
The InChIKey is CTAVJVGCNJKBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-7-10(8-9(2)3)13(4,11(14)16-5)12(15)17-6/h7-8,10H,1H2,2-6H3.
What are the key properties of dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate?
dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)propanedioate is sourced from PubChem (CID 22986738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).