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

C14H18O8 — CID 67173351

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)C1CC2CC(C(=O)O)C(C(=O)O)CC2CC1C(=O)O
InChIInChI=1S/C14H18O8/c15-11(16)7-1-5-2-9(13(19)20)10(14(21)22)4-6(5)3-8(7)12(17)18/h5-10H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyCLKNJFRAWZLDLO-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.61
Rot. Bonds4

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

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid (PubChem CID 67173351) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
PubChem CID67173351
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
SMILESO=C(O)C1CC2CC(C(=O)O)C(C(=O)O)CC2CC1C(=O)O
InChIInChI=1S/C14H18O8/c15-11(16)7-1-5-2-9(13(19)20)10(14(21)22)4-6(5)3-8(7)12(17)18/h5-10H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyCLKNJFRAWZLDLO-UHFFFAOYSA-N
XLogP0.61
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid
CID 7500869
(1R,2R,5S)-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 155278223
2-(methylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084193
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
trans-(1R,2R)-2-carbamoylcyclopropane-1-carboxylic acid
CID 13039560
cis-(1R,2S)-2-carbamoylcyclopropane-1-carboxylic acid
CID 93311791
(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid
CID 94037473

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid (CID 67173351) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid is O=C(O)C1CC2CC(C(=O)O)C(C(=O)O)CC2CC1C(=O)O.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid?
The InChIKey is CLKNJFRAWZLDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c15-11(16)7-1-5-2-9(13(19)20)10(14(21)22)4-6(5)3-8(7)12(17)18/h5-10H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid is sourced from PubChem (CID 67173351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).