2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid

C24H40O10 — CID 90975268

IUPAC2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid
SMILESCCOCCCCCCOC(=O)CC(C(=O)O)=C(CC(=O)OCCCCCCOCC)C(=O)O
InChIInChI=1S/C24H40O10/c1-3-31-13-9-5-7-11-15-33-21(25)17-19(23(27)28)20(24(29)30)18-22(26)34-16-12-8-6-10-14-32-4-2/h3-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGZZIYZXPWUCAAL-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.51
Rot. Bonds22

About 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid

2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid (PubChem CID 90975268) has the molecular formula C24H40O10 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid
PubChem CID90975268
Molecular FormulaC24H40O10
Molecular Weight488.57 g/mol
Exact Mass488.26
IUPAC Name2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid
SMILESCCOCCCCCCOC(=O)CC(C(=O)O)=C(CC(=O)OCCCCCCOCC)C(=O)O
InChIInChI=1S/C24H40O10/c1-3-31-13-9-5-7-11-15-33-21(25)17-19(23(27)28)20(24(29)30)18-22(26)34-16-12-8-6-10-14-32-4-2/h3-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGZZIYZXPWUCAAL-UHFFFAOYSA-N
XLogP3.51
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

octyl 4-ethoxybutanoate
CID 134561601
octyl 18-ethoxyoctadecanoate
CID 88843598
octyl 5-ethoxypentanoate
CID 134561600
octyl 6-ethoxyhexanoate
CID 134561594
bis(3-ethoxypropyl) butanedioate
CID 101278689
6-ethoxyhexyl acetate
CID 123617931
6-[4-(4-ethoxybutoxy)butoxy]-6-oxohexanoic acid
CID 87459786
14-propanoyloxytetradecyl propanoate
CID 100931915
6-ethoxyhexyl 7-sulfanylheptanoate
CID 54496855
bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
4-O-(2-ethoxyethyl) 1-O-octyl butanedioate
CID 91701867

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid?
The IUPAC name of 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid (CID 90975268) is 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid.
What is the SMILES notation for 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid?
The canonical SMILES for 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid is CCOCCCCCCOC(=O)CC(C(=O)O)=C(CC(=O)OCCCCCCOCC)C(=O)O.
What is the InChIKey of 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid?
The InChIKey is GZZIYZXPWUCAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O10/c1-3-31-13-9-5-7-11-15-33-21(25)17-19(23(27)28)20(24(29)30)18-22(26)34-16-12-8-6-10-14-32-4-2/h3-18H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid?
2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid has a molecular weight of 488.57 g/mol, XLogP of 3.51, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-(6-ethoxyhexoxy)-2-oxoethyl]but-2-enedioic acid is sourced from PubChem (CID 90975268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).