dioctyl 2-heptyl-3-octylbut-2-enedioate

C35H66O4 — CID 173381356

IUPACdioctyl 2-heptyl-3-octylbut-2-enedioate
SMILESCCCCCCCCOC(=O)C(CCCCCCC)=C(CCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C35H66O4/c1-5-9-13-17-21-25-29-33(35(37)39-31-27-23-19-15-11-7-3)32(28-24-20-16-12-8-4)34(36)38-30-26-22-18-14-10-6-2/h5-31H2,1-4H3
InChIKeyXCWXQGFOIOTTTA-UHFFFAOYSA-N
MW550.91 g/mol
LogP11.20
Rot. Bonds29

About dioctyl 2-heptyl-3-octylbut-2-enedioate

dioctyl 2-heptyl-3-octylbut-2-enedioate (PubChem CID 173381356) has the molecular formula C35H66O4 and a molecular weight of 550.91 g/mol. Its IUPAC name is dioctyl 2-heptyl-3-octylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl 2-heptyl-3-octylbut-2-enedioate
PubChem CID173381356
Molecular FormulaC35H66O4
Molecular Weight550.91 g/mol
Exact Mass550.50
IUPAC Namedioctyl 2-heptyl-3-octylbut-2-enedioate
SMILESCCCCCCCCOC(=O)C(CCCCCCC)=C(CCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C35H66O4/c1-5-9-13-17-21-25-29-33(35(37)39-31-27-23-19-15-11-7-3)32(28-24-20-16-12-8-4)34(36)38-30-26-22-18-14-10-6-2/h5-31H2,1-4H3
InChIKeyXCWXQGFOIOTTTA-UHFFFAOYSA-N
XLogP11.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 511.20
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 dioctyl 2-heptyl-3-octylbut-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

dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
dipropyl (Z)-2-decyl-3-octylbut-2-enedioate
CID 88549796
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
heptyl 2,3-dibutyldec-2-enoate
CID 175495412

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-heptyl-3-octylbut-2-enedioate?
The IUPAC name of dioctyl 2-heptyl-3-octylbut-2-enedioate (CID 173381356) is dioctyl 2-heptyl-3-octylbut-2-enedioate.
What is the SMILES notation for dioctyl 2-heptyl-3-octylbut-2-enedioate?
The canonical SMILES for dioctyl 2-heptyl-3-octylbut-2-enedioate is CCCCCCCCOC(=O)C(CCCCCCC)=C(CCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-heptyl-3-octylbut-2-enedioate?
The InChIKey is XCWXQGFOIOTTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O4/c1-5-9-13-17-21-25-29-33(35(37)39-31-27-23-19-15-11-7-3)32(28-24-20-16-12-8-4)34(36)38-30-26-22-18-14-10-6-2/h5-31H2,1-4H3.
What are the key properties of dioctyl 2-heptyl-3-octylbut-2-enedioate?
dioctyl 2-heptyl-3-octylbut-2-enedioate has a molecular weight of 550.91 g/mol, XLogP of 11.20, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-heptyl-3-octylbut-2-enedioate is sourced from PubChem (CID 173381356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).