diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate

C16H26O4 — CID 12023810

IUPACdiethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
SMILESC=C(CC(C)=C(C)C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-7-19-15(17)14(16(18)20-8-2)10-12(5)9-13(6)11(3)4/h14H,5,7-10H2,1-4,6H3
InChIKeyRIVFQBUGSLMLFI-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds8

About diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate

diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate (PubChem CID 12023810) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
PubChem CID12023810
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate
SMILESC=C(CC(C)=C(C)C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-7-19-15(17)14(16(18)20-8-2)10-12(5)9-13(6)11(3)4/h14H,5,7-10H2,1-4,6H3
InChIKeyRIVFQBUGSLMLFI-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
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

diethyl 2-[(Z)-4-methyl-2-methylidenehex-4-enyl]propanedioate
CID 11391525
diethyl 2-(2-oxopentyl)propanedioate
CID 141107198
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl (2R)-2-amino-4-methylpent-4-enoate
CID 14163093
diethyl 2-(iodomethyl)propanedioate
CID 71339629
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
methyl 2-acetyl-4-methylideneheptanoate
CID 14194541
ethyl 4-methyl-2-nitropent-4-enoate
CID 13331830
diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
CID 131876842
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate
CID 177480120

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate?
The IUPAC name of diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate (CID 12023810) is diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate?
The canonical SMILES for diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate is C=C(CC(C)=C(C)C)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate?
The InChIKey is RIVFQBUGSLMLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-7-19-15(17)14(16(18)20-8-2)10-12(5)9-13(6)11(3)4/h14H,5,7-10H2,1-4,6H3.
What are the key properties of diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate?
diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4,5-dimethyl-2-methylidenehex-4-enyl)propanedioate is sourced from PubChem (CID 12023810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).