1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid

C16H20O4 — CID 162400054

IUPAC1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid
SMILESO=C(O)C1C2=C(CCCC2)C(C(=O)O)C2=C1CCCC2
InChIInChI=1S/C16H20O4/c17-15(18)13-9-5-1-2-6-10(9)14(16(19)20)12-8-4-3-7-11(12)13/h13-14H,1-8H2,(H,17,18)(H,19,20)
InChIKeyPINRITWDRNHVNG-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.14
Rot. Bonds2

About 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid

1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid (PubChem CID 162400054) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid
PubChem CID162400054
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid
SMILESO=C(O)C1C2=C(CCCC2)C(C(=O)O)C2=C1CCCC2
InChIInChI=1S/C16H20O4/c17-15(18)13-9-5-1-2-6-10(9)14(16(19)20)12-8-4-3-7-11(12)13/h13-14H,1-8H2,(H,17,18)(H,19,20)
InChIKeyPINRITWDRNHVNG-UHFFFAOYSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid (CID 162400054) is 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid is O=C(O)C1C2=C(CCCC2)C(C(=O)O)C2=C1CCCC2.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid?
The InChIKey is PINRITWDRNHVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-15(18)13-9-5-1-2-6-10(9)14(16(19)20)12-8-4-3-7-11(12)13/h13-14H,1-8H2,(H,17,18)(H,19,20).
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid?
1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decahydroanthracene-9,10-dicarboxylic acid is sourced from PubChem (CID 162400054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).