diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate

C17H30O4 — CID 54545582

IUPACdiethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate
SMILESC=CCCCC(C(=O)OCC)(C(=O)OCC)C(C)CCC
InChIInChI=1S/C17H30O4/c1-6-10-11-13-17(14(5)12-7-2,15(18)20-8-3)16(19)21-9-4/h6,14H,1,7-13H2,2-5H3
InChIKeyZGHZISVXXCGTLJ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.89
Rot. Bonds11

About diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate

diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate (PubChem CID 54545582) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate
PubChem CID54545582
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namediethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate
SMILESC=CCCCC(C(=O)OCC)(C(=O)OCC)C(C)CCC
InChIInChI=1S/C17H30O4/c1-6-10-11-13-17(14(5)12-7-2,15(18)20-8-3)16(19)21-9-4/h6,14H,1,7-13H2,2-5H3
InChIKeyZGHZISVXXCGTLJ-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate?
The IUPAC name of diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate (CID 54545582) is diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate.
What is the SMILES notation for diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate?
The canonical SMILES for diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate is C=CCCCC(C(=O)OCC)(C(=O)OCC)C(C)CCC.
What is the InChIKey of diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate?
The InChIKey is ZGHZISVXXCGTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-10-11-13-17(14(5)12-7-2,15(18)20-8-3)16(19)21-9-4/h6,14H,1,7-13H2,2-5H3.
What are the key properties of diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate?
diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate has a molecular weight of 298.42 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pentan-2-yl-2-pent-4-enylpropanedioate is sourced from PubChem (CID 54545582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).