diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate

C14H22O4 — CID 102302828

IUPACdiethyl 2-(5-methylhexa-2,3-dienyl)propanedioate
SMILESCCOC(=O)C(CC=C=CC(C)C)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)12(14(16)18-6-2)10-8-7-9-11(3)4/h8-9,11-12H,5-6,10H2,1-4H3
InChIKeySJOOLIVKXJPNOA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.49
Rot. Bonds7

About diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate

diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate (PubChem CID 102302828) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methylhexa-2,3-dienyl)propanedioate
PubChem CID102302828
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-(5-methylhexa-2,3-dienyl)propanedioate
SMILESCCOC(=O)C(CC=C=CC(C)C)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)12(14(16)18-6-2)10-8-7-9-11(3)4/h8-9,11-12H,5-6,10H2,1-4H3
InChIKeySJOOLIVKXJPNOA-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.49
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

butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
diethyl 2-(iodomethyl)propanedioate
CID 71339629
dimethyl 2-octa-2,3-dienylpropanedioate
CID 11299441
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045
ethyl 2-methylhexa-3,4-dienoate
CID 14173322
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid
CID 88699154
diethyl 2-(3-methyl-2-propan-2-ylpentyl)propanedioate
CID 156716177
dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)propanedioate
CID 101474895
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
CID 121222735
diethyl 2-methylpropanedioate;zirconium
CID 174876844

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate?
The IUPAC name of diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate (CID 102302828) is diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate.
What is the SMILES notation for diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate?
The canonical SMILES for diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate is CCOC(=O)C(CC=C=CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate?
The InChIKey is SJOOLIVKXJPNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-17-13(15)12(14(16)18-6-2)10-8-7-9-11(3)4/h8-9,11-12H,5-6,10H2,1-4H3.
What are the key properties of diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate?
diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methylhexa-2,3-dienyl)propanedioate is sourced from PubChem (CID 102302828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).