9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid

C15H20O4 — CID 140883175

IUPAC9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid
SMILESO=C(O)C1CCCC2C(=O)C3CCCCC3C(=O)C12
InChIInChI=1S/C15H20O4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h8-12H,1-7H2,(H,18,19)
InChIKeyZWTXVGJRIJCCPR-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.06
Rot. Bonds1

About 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid

9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid (PubChem CID 140883175) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid.

Molecular Properties

Compound Name9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid
PubChem CID140883175
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid
SMILESO=C(O)C1CCCC2C(=O)C3CCCCC3C(=O)C12
InChIInChI=1S/C15H20O4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h8-12H,1-7H2,(H,18,19)
InChIKeyZWTXVGJRIJCCPR-UHFFFAOYSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid with MolForge

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Related Compounds

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3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 12882556
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
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2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triacontane-5,12,20,27-tetrone
CID 51522264
2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 118271261
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
8-oxotricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 175836650
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid?
The IUPAC name of 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid (CID 140883175) is 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid.
What is the SMILES notation for 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid?
The canonical SMILES for 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid is O=C(O)C1CCCC2C(=O)C3CCCCC3C(=O)C12.
What is the InChIKey of 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid?
The InChIKey is ZWTXVGJRIJCCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h8-12H,1-7H2,(H,18,19).
What are the key properties of 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid?
9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid is sourced from PubChem (CID 140883175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).