diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate

C17H28O4 — CID 11514888

IUPACdiethyl 2,2-bis(3-methylbut-2-enyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-7-20-15(18)17(11-9-13(3)4,12-10-14(5)6)16(19)21-8-2/h9-10H,7-8,11-12H2,1-6H3
InChIKeyLNKZBZDCNANDRH-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds8

About diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate

diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate (PubChem CID 11514888) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(3-methylbut-2-enyl)propanedioate
PubChem CID11514888
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl 2,2-bis(3-methylbut-2-enyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-7-20-15(18)17(11-9-13(3)4,12-10-14(5)6)16(19)21-8-2/h9-10H,7-8,11-12H2,1-6H3
InChIKeyLNKZBZDCNANDRH-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate?
The IUPAC name of diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate (CID 11514888) is diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate?
The canonical SMILES for diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate is CCOC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate?
The InChIKey is LNKZBZDCNANDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-7-20-15(18)17(11-9-13(3)4,12-10-14(5)6)16(19)21-8-2/h9-10H,7-8,11-12H2,1-6H3.
What are the key properties of diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate?
diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate is sourced from PubChem (CID 11514888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).