dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate

C13H20O4 — CID 101474895

IUPACdimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate
SMILESCOC(=O)C(CC=C=CC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-13(2,3)9-7-6-8-10(11(14)16-4)12(15)17-5/h6,9-10H,8H2,1-5H3
InChIKeyXRQAAKFKQXGWLO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.10
Rot. Bonds4

About dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate

dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate (PubChem CID 101474895) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate
PubChem CID101474895
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate
SMILESCOC(=O)C(CC=C=CC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-13(2,3)9-7-6-8-10(11(14)16-4)12(15)17-5/h6,9-10H,8H2,1-5H3
InChIKeyXRQAAKFKQXGWLO-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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 2-octa-2,3-dienylpropanedioate
CID 11299441
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
dimethyl 2-hepta-3,4-dienylpropanedioate
CID 121009606
diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate
CID 102302828
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
CID 139257440

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate?
The IUPAC name of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate (CID 101474895) is dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate.
What is the SMILES notation for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate?
The canonical SMILES for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate is COC(=O)C(CC=C=CC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate?
The InChIKey is XRQAAKFKQXGWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2,3)9-7-6-8-10(11(14)16-4)12(15)17-5/h6,9-10H,8H2,1-5H3.
What are the key properties of dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate?
dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate is sourced from PubChem (CID 101474895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).