4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid

C23H20O6 — CID 172856128

IUPAC4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
SMILESC=CCCOc1cccc2c1C(=O)c1c(OCCC=C)cc(C(=O)O)cc1C2=O
InChIInChI=1S/C23H20O6/c1-3-5-10-28-17-9-7-8-15-19(17)22(25)20-16(21(15)24)12-14(23(26)27)13-18(20)29-11-6-4-2/h3-4,7-9,12-13H,1-2,5-6,10-11H2,(H,26,27)
InChIKeyYSQKIRJDQFTTSU-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.07
Rot. Bonds9

About 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid

4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 172856128) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID172856128
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
SMILESC=CCCOc1cccc2c1C(=O)c1c(OCCC=C)cc(C(=O)O)cc1C2=O
InChIInChI=1S/C23H20O6/c1-3-5-10-28-17-9-7-8-15-19(17)22(25)20-16(21(15)24)12-14(23(26)27)13-18(20)29-11-6-4-2/h3-4,7-9,12-13H,1-2,5-6,10-11H2,(H,26,27)
InChIKeyYSQKIRJDQFTTSU-UHFFFAOYSA-N
XLogP4.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid (CID 172856128) is 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid is C=CCCOc1cccc2c1C(=O)c1c(OCCC=C)cc(C(=O)O)cc1C2=O.
What is the InChIKey of 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is YSQKIRJDQFTTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c1-3-5-10-28-17-9-7-8-15-19(17)22(25)20-16(21(15)24)12-14(23(26)27)13-18(20)29-11-6-4-2/h3-4,7-9,12-13H,1-2,5-6,10-11H2,(H,26,27).
What are the key properties of 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid?
4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 172856128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).