diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate

C20H36O4 — CID 88549280

IUPACdiethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
SMILESCCCCCCC/C(C(=O)OCC)=C(\CCCCC)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-5-9-11-12-14-16-18(20(22)24-8-4)17(15-13-10-6-2)19(21)23-7-3/h5-16H2,1-4H3/b18-17-
InChIKeyZJHISZDRALRJRF-ZCXUNETKSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds14

About diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate

diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate (PubChem CID 88549280) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
PubChem CID88549280
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namediethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
SMILESCCCCCCC/C(C(=O)OCC)=C(\CCCCC)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-5-9-11-12-14-16-18(20(22)24-8-4)17(15-13-10-6-2)19(21)23-7-3/h5-16H2,1-4H3/b18-17-
InChIKeyZJHISZDRALRJRF-ZCXUNETKSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate with MolForge

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

Launch Full Analysis

Related Compounds

3-ethoxycarbonyl-2-ethylnon-2-enoic acid
CID 154262038
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dipropyl (Z)-2-decyl-3-octylbut-2-enedioate
CID 88549796
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate (CID 88549280) is diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate is CCCCCCC/C(C(=O)OCC)=C(\CCCCC)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate?
The InChIKey is ZJHISZDRALRJRF-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-11-12-14-16-18(20(22)24-8-4)17(15-13-10-6-2)19(21)23-7-3/h5-16H2,1-4H3/b18-17-.
What are the key properties of diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate?
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate is sourced from PubChem (CID 88549280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).