2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)

C44H76O12 — CID 173274924

IUPAC2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
SMILESCCCCC(CC)CC(=CC(=O)O)C(=O)O.CCCCC(CC)CC(=CC(=O)O)C(=O)O.CCCCCCCCC(C(=O)O)=C(CCCCCCCC)C(=O)O
InChIInChI=1S/C20H36O4.2C12H20O4/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-3-5-6-9(4-2)7-10(12(15)16)8-11(13)14/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFWTPOXFNNJCVKQ-UHFFFAOYSA-N
MW797.08 g/mol
LogP11.33
Rot. Bonds32

About 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)

2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid) (PubChem CID 173274924) has the molecular formula C44H76O12 and a molecular weight of 797.08 g/mol. Its IUPAC name is 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid).

Molecular Properties

Compound Name2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
PubChem CID173274924
Molecular FormulaC44H76O12
Molecular Weight797.08 g/mol
Exact Mass796.53
IUPAC Name2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
SMILESCCCCC(CC)CC(=CC(=O)O)C(=O)O.CCCCC(CC)CC(=CC(=O)O)C(=O)O.CCCCCCCCC(C(=O)O)=C(CCCCCCCC)C(=O)O
InChIInChI=1S/C20H36O4.2C12H20O4/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-3-5-6-9(4-2)7-10(12(15)16)8-11(13)14/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFWTPOXFNNJCVKQ-UHFFFAOYSA-N
XLogP11.33
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.08
LogP ≤ 511.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid
CID 173228733
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid
CID 173461693
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
CID 173220131
CID 173220131
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
(Z)-5-ethyl-3-phenoxycarbonylnon-2-enoic acid;mercury
CID 67726583
3-ethylhexadecanoic acid
CID 14298660

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)?
The IUPAC name of 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid) (CID 173274924) is 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid).
What is the SMILES notation for 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)?
The canonical SMILES for 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid) is CCCCC(CC)CC(=CC(=O)O)C(=O)O.CCCCC(CC)CC(=CC(=O)O)C(=O)O.CCCCCCCCC(C(=O)O)=C(CCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)?
The InChIKey is FWTPOXFNNJCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4.2C12H20O4/c1-3-5-7-9-11-13-15-17(19(21)22)18(20(23)24)16-14-12-10-8-6-4-2;2*1-3-5-6-9(4-2)7-10(12(15)16)8-11(13)14/h3-16H2,1-2H3,(H,21,22)(H,23,24);2*8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)?
2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid) has a molecular weight of 797.08 g/mol, XLogP of 11.33, 32 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid) is sourced from PubChem (CID 173274924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).