dioctyl (Z)-2,3-dibutylbut-2-enedioate

C28H52O4 — CID 87922304

IUPACdioctyl (Z)-2,3-dibutylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CCCC)=C(/CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C28H52O4/c1-5-9-13-15-17-19-23-31-27(29)25(21-11-7-3)26(22-12-8-4)28(30)32-24-20-18-16-14-10-6-2/h5-24H2,1-4H3/b26-25-
InChIKeyVXRXLBNONTVYEB-QPLCGJKRSA-N
MW452.72 g/mol
LogP8.47
Rot. Bonds22

About dioctyl (Z)-2,3-dibutylbut-2-enedioate

dioctyl (Z)-2,3-dibutylbut-2-enedioate (PubChem CID 87922304) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is dioctyl (Z)-2,3-dibutylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl (Z)-2,3-dibutylbut-2-enedioate
PubChem CID87922304
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Namedioctyl (Z)-2,3-dibutylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CCCC)=C(/CCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C28H52O4/c1-5-9-13-15-17-19-23-31-27(29)25(21-11-7-3)26(22-12-8-4)28(30)32-24-20-18-16-14-10-6-2/h5-24H2,1-4H3/b26-25-
InChIKeyVXRXLBNONTVYEB-QPLCGJKRSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.47
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-butyl-3-pentylbut-2-enedioate
CID 173381305
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
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
heptyl 2,3-dibutyldec-2-enoate
CID 175495412
dipropyl 2-octyl-3-pentylbut-2-enedioate
CID 123689942
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328
dipropyl (Z)-2-decyl-3-octylbut-2-enedioate
CID 88549796

Frequently Asked Questions

What is the IUPAC name of dioctyl (Z)-2,3-dibutylbut-2-enedioate?
The IUPAC name of dioctyl (Z)-2,3-dibutylbut-2-enedioate (CID 87922304) is dioctyl (Z)-2,3-dibutylbut-2-enedioate.
What is the SMILES notation for dioctyl (Z)-2,3-dibutylbut-2-enedioate?
The canonical SMILES for dioctyl (Z)-2,3-dibutylbut-2-enedioate is CCCCCCCCOC(=O)/C(CCCC)=C(/CCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl (Z)-2,3-dibutylbut-2-enedioate?
The InChIKey is VXRXLBNONTVYEB-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H52O4/c1-5-9-13-15-17-19-23-31-27(29)25(21-11-7-3)26(22-12-8-4)28(30)32-24-20-18-16-14-10-6-2/h5-24H2,1-4H3/b26-25-.
What are the key properties of dioctyl (Z)-2,3-dibutylbut-2-enedioate?
dioctyl (Z)-2,3-dibutylbut-2-enedioate has a molecular weight of 452.72 g/mol, XLogP of 8.47, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (Z)-2,3-dibutylbut-2-enedioate is sourced from PubChem (CID 87922304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).