dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate

C29H54O4 — CID 88548872

IUPACdioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CCC)=C(/CCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C29H54O4/c1-5-9-12-15-17-20-24-32-28(30)26(22-8-4)27(23-19-14-11-7-3)29(31)33-25-21-18-16-13-10-6-2/h5-25H2,1-4H3/b27-26-
InChIKeyBAUXKJPFNHEHEC-RQZHXJHFSA-N
MW466.75 g/mol
LogP8.86
Rot. Bonds23

About dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate

dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate (PubChem CID 88548872) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
PubChem CID88548872
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Namedioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)/C(CCC)=C(/CCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C29H54O4/c1-5-9-12-15-17-20-24-32-28(30)26(22-8-4)27(23-19-14-11-7-3)29(31)33-25-21-18-16-13-10-6-2/h5-25H2,1-4H3/b27-26-
InChIKeyBAUXKJPFNHEHEC-RQZHXJHFSA-N
XLogP8.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.86
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-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
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
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
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686

Frequently Asked Questions

What is the IUPAC name of dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate?
The IUPAC name of dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate (CID 88548872) is dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate.
What is the SMILES notation for dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate?
The canonical SMILES for dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate is CCCCCCCCOC(=O)/C(CCC)=C(/CCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate?
The InChIKey is BAUXKJPFNHEHEC-RQZHXJHFSA-N. The full InChI is InChI=1S/C29H54O4/c1-5-9-12-15-17-20-24-32-28(30)26(22-8-4)27(23-19-14-11-7-3)29(31)33-25-21-18-16-13-10-6-2/h5-25H2,1-4H3/b27-26-.
What are the key properties of dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate?
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate has a molecular weight of 466.75 g/mol, XLogP of 8.86, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate is sourced from PubChem (CID 88548872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).