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

C12H16O4 — CID 22041919

IUPAC1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid
SMILESO=C(O)C1CCC2=C(CCCC2)C1C(=O)O
InChIInChI=1S/C12H16O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h9-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyNNTJIXAOLXUUCA-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.05
Rot. Bonds2

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

1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid (PubChem CID 22041919) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid
PubChem CID22041919
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid
SMILESO=C(O)C1CCC2=C(CCCC2)C1C(=O)O
InChIInChI=1S/C12H16O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h9-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyNNTJIXAOLXUUCA-UHFFFAOYSA-N
XLogP2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5,6,7,8,8a,9,10,10a-Dodecahydrophenanthrene-9,10-dicarboxylic acid
CID 293120
(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 927461
4-(4-Methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 3768552
4-(Propan-2-yl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 597123
4,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 316465
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid
CID 2843614
trans-1,2-Dimethylcyclohexene-4,5-dicarboxylic acid
CID 738867
Cyclohexenylsuccinic acid
CID 12497113
Octahydro-1,2-naphthalenedicarboxylic
CID 69873467
1,2,3,5,6,7,8,8a-Octahydro-1,2-naphthalenedicarboxylic
CID 73828349
(9R,10S)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
CID 5337783
1,2,3,4,5,6,7,8-Octahydronaphthalene-2-carboxylic acid
CID 13554228

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid?
The IUPAC name of 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid (CID 22041919) is 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid?
The canonical SMILES for 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid is O=C(O)C1CCC2=C(CCCC2)C1C(=O)O.
What is the InChIKey of 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid?
The InChIKey is NNTJIXAOLXUUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16/h9-10H,1-6H2,(H,13,14)(H,15,16).
What are the key properties of 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid?
1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid is sourced from PubChem (CID 22041919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).