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

C12H18O4 — CID 18691683

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C2CCCCC12
InChIInChI=1S/C12H18O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyFEMXBCRRAJLQAS-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.99
Rot. Bonds2

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

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid (PubChem CID 18691683) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
PubChem CID18691683
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C2CCCCC12
InChIInChI=1S/C12H18O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyFEMXBCRRAJLQAS-UHFFFAOYSA-N
XLogP1.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-carboxylic acid;manganese
CID 70185276
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
2-cyclononylcyclohexane-1,4-dicarboxylic acid
CID 139878534
2-cyclopentyl-4-methylcyclohexane-1-carboxylic acid
CID 81021365
2-(azetidin-3-yl)cyclohexane-1-carboxylic acid
CID 55253786
cis-(1S,2R)-2-cyclohexylcyclopropane-1-carboxylic acid
CID 12992914
(1R,2R,6S)-bicyclo[4.1.0]heptane-2-carboxylic acid
CID 14143356
(4S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
CID 129413165
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine-4-carboxylic acid
CID 83915881
2-(oxan-4-yl)cycloheptane-1-carboxylic acid
CID 81009329

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid (CID 18691683) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid is O=C(O)C1CCC(C(=O)O)C2CCCCC12.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid?
The InChIKey is FEMXBCRRAJLQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h7-10H,1-6H2,(H,13,14)(H,15,16).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid is sourced from PubChem (CID 18691683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).