dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate

C35H66O4 — CID 173381301

IUPACdioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
SMILESCCCCCCCCCCC(C(=O)OCCCCCCCC)=C(CC(C)(C)C)C(=O)OCCCCCCCC
InChIInChI=1S/C35H66O4/c1-7-10-13-16-19-20-21-24-27-31(33(36)38-28-25-22-17-14-11-8-2)32(30-35(4,5)6)34(37)39-29-26-23-18-15-12-9-3/h7-30H2,1-6H3
InChIKeyMDJLZEXJRAUQLM-UHFFFAOYSA-N
MW550.91 g/mol
LogP11.06
Rot. Bonds26

About dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate

dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate (PubChem CID 173381301) has the molecular formula C35H66O4 and a molecular weight of 550.91 g/mol. Its IUPAC name is dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate.

Molecular Properties

Compound Namedioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
PubChem CID173381301
Molecular FormulaC35H66O4
Molecular Weight550.91 g/mol
Exact Mass550.50
IUPAC Namedioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
SMILESCCCCCCCCCCC(C(=O)OCCCCCCCC)=C(CC(C)(C)C)C(=O)OCCCCCCCC
InChIInChI=1S/C35H66O4/c1-7-10-13-16-19-20-21-24-27-31(33(36)38-28-25-22-17-14-11-8-2)32(30-35(4,5)6)34(37)39-29-26-23-18-15-12-9-3/h7-30H2,1-6H3
InChIKeyMDJLZEXJRAUQLM-UHFFFAOYSA-N
XLogP11.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 511.06
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
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
bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
CID 88549632
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
CID 123228560
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
dipropyl 2-hexyl-3-pentylbut-2-enedioate
CID 123880328

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate?
The IUPAC name of dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate (CID 173381301) is dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate.
What is the SMILES notation for dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate?
The canonical SMILES for dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate is CCCCCCCCCCC(C(=O)OCCCCCCCC)=C(CC(C)(C)C)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate?
The InChIKey is MDJLZEXJRAUQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O4/c1-7-10-13-16-19-20-21-24-27-31(33(36)38-28-25-22-17-14-11-8-2)32(30-35(4,5)6)34(37)39-29-26-23-18-15-12-9-3/h7-30H2,1-6H3.
What are the key properties of dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate?
dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate has a molecular weight of 550.91 g/mol, XLogP of 11.06, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate is sourced from PubChem (CID 173381301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).