dioctyl 2-hexyl-3-pentylbut-2-enedioate

C31H58O4 — CID 173381327

IUPACdioctyl 2-hexyl-3-pentylbut-2-enedioate
SMILESCCCCCCCCOC(=O)C(CCCCC)=C(CCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C31H58O4/c1-5-9-13-16-18-22-26-34-30(32)28(24-20-12-8-4)29(25-21-15-11-7-3)31(33)35-27-23-19-17-14-10-6-2/h5-27H2,1-4H3
InChIKeyYQYQECIJLBYLFV-UHFFFAOYSA-N
MW494.80 g/mol
LogP9.64
Rot. Bonds25

About dioctyl 2-hexyl-3-pentylbut-2-enedioate

dioctyl 2-hexyl-3-pentylbut-2-enedioate (PubChem CID 173381327) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is dioctyl 2-hexyl-3-pentylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl 2-hexyl-3-pentylbut-2-enedioate
PubChem CID173381327
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Namedioctyl 2-hexyl-3-pentylbut-2-enedioate
SMILESCCCCCCCCOC(=O)C(CCCCC)=C(CCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C31H58O4/c1-5-9-13-16-18-22-26-34-30(32)28(24-20-12-8-4)29(25-21-15-11-7-3)31(33)35-27-23-19-17-14-10-6-2/h5-27H2,1-4H3
InChIKeyYQYQECIJLBYLFV-UHFFFAOYSA-N
XLogP9.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.64
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'}

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Related Compounds

dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
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-hexyl-3-pentylbut-2-enedioate?
The IUPAC name of dioctyl 2-hexyl-3-pentylbut-2-enedioate (CID 173381327) is dioctyl 2-hexyl-3-pentylbut-2-enedioate.
What is the SMILES notation for dioctyl 2-hexyl-3-pentylbut-2-enedioate?
The canonical SMILES for dioctyl 2-hexyl-3-pentylbut-2-enedioate is CCCCCCCCOC(=O)C(CCCCC)=C(CCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-hexyl-3-pentylbut-2-enedioate?
The InChIKey is YQYQECIJLBYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O4/c1-5-9-13-16-18-22-26-34-30(32)28(24-20-12-8-4)29(25-21-15-11-7-3)31(33)35-27-23-19-17-14-10-6-2/h5-27H2,1-4H3.
What are the key properties of dioctyl 2-hexyl-3-pentylbut-2-enedioate?
dioctyl 2-hexyl-3-pentylbut-2-enedioate has a molecular weight of 494.80 g/mol, XLogP of 9.64, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-hexyl-3-pentylbut-2-enedioate is sourced from PubChem (CID 173381327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).