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

C13H18O6 — CID 57215846

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C(C(=O)O)C2CCCCC12
InChIInChI=1S/C13H18O6/c14-11(15)8-5-9(12(16)17)10(13(18)19)7-4-2-1-3-6(7)8/h6-10H,1-5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMWIRHRRVXSNJKP-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.30
Rot. Bonds3

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

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid (PubChem CID 57215846) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid
PubChem CID57215846
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C(C(=O)O)C2CCCCC12
InChIInChI=1S/C13H18O6/c14-11(15)8-5-9(12(16)17)10(13(18)19)7-4-2-1-3-6(7)8/h6-10H,1-5H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMWIRHRRVXSNJKP-UHFFFAOYSA-N
XLogP1.30
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
trans-(1R,2R)-cyclopentane-1,2,3,4-tetracarboxylic acid
CID 54441949
2-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 139838186
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,5-tricarboxylic acid;cyclopentane-1,1-dicarboxylic acid
CID 67322395
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
cis-(1S,2R)-2-cyclohexylcyclopropane-1-carboxylic acid
CID 12992914
4-(1-hydroxyethenyl)cyclopentane-1,2,3-tricarboxylic acid
CID 158943945
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid (CID 57215846) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid is O=C(O)C1CC(C(=O)O)C(C(=O)O)C2CCCCC12.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid?
The InChIKey is MWIRHRRVXSNJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c14-11(15)8-5-9(12(16)17)10(13(18)19)7-4-2-1-3-6(7)8/h6-10H,1-5H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 57215846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).