diheptyl but-2-enedioate;ethene

C20H36O4 — CID 173308008

IUPACdiheptyl but-2-enedioate;ethene
SMILESC=C.CCCCCCCOC(=O)C=CC(=O)OCCCCCCC
InChIInChI=1S/C18H32O4.C2H4/c1-3-5-7-9-11-15-21-17(19)13-14-18(20)22-16-12-10-8-6-4-2;1-2/h13-14H,3-12,15-16H2,1-2H3;1-2H2
InChIKeyCSDVHJIOEPSFEM-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.37
Rot. Bonds14

About diheptyl but-2-enedioate;ethene

diheptyl but-2-enedioate;ethene (PubChem CID 173308008) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is diheptyl but-2-enedioate;ethene.

Molecular Properties

Compound Namediheptyl but-2-enedioate;ethene
PubChem CID173308008
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namediheptyl but-2-enedioate;ethene
SMILESC=C.CCCCCCCOC(=O)C=CC(=O)OCCCCCCC
InChIInChI=1S/C18H32O4.C2H4/c1-3-5-7-9-11-15-21-17(19)13-14-18(20)22-16-12-10-8-6-4-2;1-2/h13-14H,3-12,15-16H2,1-2H3;1-2H2
InChIKeyCSDVHJIOEPSFEM-UHFFFAOYSA-N
XLogP5.37
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 ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diheptyl but-2-enedioate;ethene 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

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
CID 91698054

Frequently Asked Questions

What is the IUPAC name of diheptyl but-2-enedioate;ethene?
The IUPAC name of diheptyl but-2-enedioate;ethene (CID 173308008) is diheptyl but-2-enedioate;ethene.
What is the SMILES notation for diheptyl but-2-enedioate;ethene?
The canonical SMILES for diheptyl but-2-enedioate;ethene is C=C.CCCCCCCOC(=O)C=CC(=O)OCCCCCCC.
What is the InChIKey of diheptyl but-2-enedioate;ethene?
The InChIKey is CSDVHJIOEPSFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4.C2H4/c1-3-5-7-9-11-15-21-17(19)13-14-18(20)22-16-12-10-8-6-4-2;1-2/h13-14H,3-12,15-16H2,1-2H3;1-2H2.
What are the key properties of diheptyl but-2-enedioate;ethene?
diheptyl but-2-enedioate;ethene has a molecular weight of 340.50 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl but-2-enedioate;ethene is sourced from PubChem (CID 173308008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).