anthracene-1,3,6,7-tetracarboxylic acid

C18H10O8 — CID 18972239

IUPACanthracene-1,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2cc3cc(C(=O)O)c(C(=O)O)cc3cc2c1
InChIInChI=1S/C18H10O8/c19-15(20)10-2-9-1-7-4-13(17(23)24)14(18(25)26)5-8(7)3-11(9)12(6-10)16(21)22/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyPRXIBHZVRFKKMM-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.79
Rot. Bonds4

About anthracene-1,3,6,7-tetracarboxylic acid

anthracene-1,3,6,7-tetracarboxylic acid (PubChem CID 18972239) has the molecular formula C18H10O8 and a molecular weight of 354.27 g/mol. Its IUPAC name is anthracene-1,3,6,7-tetracarboxylic acid.

Molecular Properties

Compound Nameanthracene-1,3,6,7-tetracarboxylic acid
PubChem CID18972239
Molecular FormulaC18H10O8
Molecular Weight354.27 g/mol
Exact Mass354.04
IUPAC Nameanthracene-1,3,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2cc3cc(C(=O)O)c(C(=O)O)cc3cc2c1
InChIInChI=1S/C18H10O8/c19-15(20)10-2-9-1-7-4-13(17(23)24)14(18(25)26)5-8(7)3-11(9)12(6-10)16(21)22/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyPRXIBHZVRFKKMM-UHFFFAOYSA-N
XLogP2.79
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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benzene-1,2,4-tricarboxylic acid;dihydrate
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calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
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1-benzothiophene-4,6-dicarboxylic acid
CID 139992435
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Frequently Asked Questions

What is the IUPAC name of anthracene-1,3,6,7-tetracarboxylic acid?
The IUPAC name of anthracene-1,3,6,7-tetracarboxylic acid (CID 18972239) is anthracene-1,3,6,7-tetracarboxylic acid.
What is the SMILES notation for anthracene-1,3,6,7-tetracarboxylic acid?
The canonical SMILES for anthracene-1,3,6,7-tetracarboxylic acid is O=C(O)c1cc(C(=O)O)c2cc3cc(C(=O)O)c(C(=O)O)cc3cc2c1.
What is the InChIKey of anthracene-1,3,6,7-tetracarboxylic acid?
The InChIKey is PRXIBHZVRFKKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O8/c19-15(20)10-2-9-1-7-4-13(17(23)24)14(18(25)26)5-8(7)3-11(9)12(6-10)16(21)22/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of anthracene-1,3,6,7-tetracarboxylic acid?
anthracene-1,3,6,7-tetracarboxylic acid has a molecular weight of 354.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-1,3,6,7-tetracarboxylic acid is sourced from PubChem (CID 18972239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).