1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid

C20H28O10 — CID 67322395

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCC1.O=C(O)C1CCCC2C1CCC(C(=O)O)C2C(=O)O
InChIInChI=1S/C13H18O6.C7H10O4/c14-11(15)8-3-1-2-7-6(8)4-5-9(12(16)17)10(7)13(18)19;8-5(9)7(6(10)11)3-1-2-4-7/h6-10H,1-5H2,(H,14,15)(H,16,17)(H,18,19);1-4H2,(H,8,9)(H,10,11)
InChIKeyAMQVEQVNERUVBJ-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.01
Rot. Bonds5

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid (PubChem CID 67322395) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid
PubChem CID67322395
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCC1.O=C(O)C1CCCC2C1CCC(C(=O)O)C2C(=O)O
InChIInChI=1S/C13H18O6.C7H10O4/c14-11(15)8-3-1-2-7-6(8)4-5-9(12(16)17)10(7)13(18)19;8-5(9)7(6(10)11)3-1-2-4-7/h6-10H,1-5H2,(H,14,15)(H,16,17)(H,18,19);1-4H2,(H,8,9)(H,10,11)
InChIKeyAMQVEQVNERUVBJ-UHFFFAOYSA-N
XLogP2.01
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid
CID 57215846
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclopentane-1,1-dicarboxylic acid;dihydrobromide
CID 90449229
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
(1R,2R,6S)-bicyclo[4.1.0]heptane-2-carboxylic acid
CID 14143356
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid (CID 67322395) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCCC1.O=C(O)C1CCCC2C1CCC(C(=O)O)C2C(=O)O.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid?
The InChIKey is AMQVEQVNERUVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6.C7H10O4/c14-11(15)8-3-1-2-7-6(8)4-5-9(12(16)17)10(7)13(18)19;8-5(9)7(6(10)11)3-1-2-4-7/h6-10H,1-5H2,(H,14,15)(H,16,17)(H,18,19);1-4H2,(H,8,9)(H,10,11).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid has a molecular weight of 428.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid is sourced from PubChem (CID 67322395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).