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

C14H20O8 — CID 20689649

IUPAC7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C2CC(COO)CC(C(=O)O)C2C1
InChIInChI=1S/C14H20O8/c15-12(16)7-3-9-8(11(4-7)14(19)20)1-6(5-22-21)2-10(9)13(17)18/h6-11,21H,1-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyQDGVXOIYNAVNPJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.01
Rot. Bonds5

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

7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid (PubChem CID 20689649) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid
PubChem CID20689649
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C2CC(COO)CC(C(=O)O)C2C1
InChIInChI=1S/C14H20O8/c15-12(16)7-3-9-8(11(4-7)14(19)20)1-6(5-22-21)2-10(9)13(17)18/h6-11,21H,1-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyQDGVXOIYNAVNPJ-UHFFFAOYSA-N
XLogP1.01
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-(hydroperoxymethyl)cyclohexane-1,3-dicarboxylic acid
CID 59945018
3-(hydroperoxymethyl)-5-methylcyclohexane-1-carboxylic acid
CID 89082364
(1R,5S)-6-methoxybicyclo[3.2.0]heptane-3-carboxylic acid
CID 171921101
3-methylcyclobutane-1-carboxylic acid
CID 3044406
cis-(1R,4S)-4-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 146437976
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
2-cyclononylcyclohexane-1,4-dicarboxylic acid
CID 139878534
trans-(1R,3R)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 18632959
(3S)-3-(aminomethyl)cyclohexane-1-carboxylic acid
CID 172529377

Frequently Asked Questions

What is the IUPAC name of 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid?
The IUPAC name of 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid (CID 20689649) is 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid.
What is the SMILES notation for 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid?
The canonical SMILES for 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid is O=C(O)C1CC(C(=O)O)C2CC(COO)CC(C(=O)O)C2C1.
What is the InChIKey of 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid?
The InChIKey is QDGVXOIYNAVNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O8/c15-12(16)7-3-9-8(11(4-7)14(19)20)1-6(5-22-21)2-10(9)13(17)18/h6-11,21H,1-5H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid?
7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid has a molecular weight of 316.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroperoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 20689649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).