dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate

C27H50O4 — CID 173381306

IUPACdioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)C(CCC)=C(CC(C)C)C(=O)OCCCCCCCC
InChIInChI=1S/C27H50O4/c1-6-9-11-13-15-17-20-30-26(28)24(19-8-3)25(22-23(4)5)27(29)31-21-18-16-14-12-10-7-2/h23H,6-22H2,1-5H3
InChIKeyCXEOCRZFDVYMBL-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.94
Rot. Bonds20

About dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate

dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate (PubChem CID 173381306) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate.

Molecular Properties

Compound Namedioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
PubChem CID173381306
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Namedioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
SMILESCCCCCCCCOC(=O)C(CCC)=C(CC(C)C)C(=O)OCCCCCCCC
InChIInChI=1S/C27H50O4/c1-6-9-11-13-15-17-20-30-26(28)24(19-8-3)25(22-23(4)5)27(29)31-21-18-16-14-12-10-7-2/h23H,6-22H2,1-5H3
InChIKeyCXEOCRZFDVYMBL-UHFFFAOYSA-N
XLogP7.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.94
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

dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
dioctyl (Z)-2,3-bis(6-methylheptyl)but-2-enedioate;λ2-stannane
CID 174461876
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
dibutyl (Z)-2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 88549827

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate?
The IUPAC name of dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate (CID 173381306) is dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate.
What is the SMILES notation for dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate?
The canonical SMILES for dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate is CCCCCCCCOC(=O)C(CCC)=C(CC(C)C)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate?
The InChIKey is CXEOCRZFDVYMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-6-9-11-13-15-17-20-30-26(28)24(19-8-3)25(22-23(4)5)27(29)31-21-18-16-14-12-10-7-2/h23H,6-22H2,1-5H3.
What are the key properties of dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate?
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate has a molecular weight of 438.69 g/mol, XLogP of 7.94, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate is sourced from PubChem (CID 173381306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).