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

C12H16O4 — CID 21396933

IUPAC1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C2=C1CCCC2
InChIInChI=1S/C12H16O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h9-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyIFEDATXGPTZIDN-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.05
Rot. Bonds2

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

1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid (PubChem CID 21396933) 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-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid
PubChem CID21396933
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C2=C1CCCC2
InChIInChI=1S/C12H16O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h9-10H,1-6H2,(H,13,14)(H,15,16)
InChIKeyIFEDATXGPTZIDN-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

Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1-Cyclohexene-1-acetic acid, 4-cyclohexyl-
CID 206756
2-(1-Cyclohexen-1-yl)hexanoic acid
CID 241595
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid
CID 2843614
1-Cyclohexene-1-propanoic acid, 2,6,6-trimethyl-
CID 602302
2-(Cyclohex-1-en-1-yl)butanoic acid
CID 246754
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)acetic acid
CID 10921114
1,2,3,5,6,7,8,8a-Octahydronaphthoic acid
CID 12633604
1,2,3,4,5,6,7,8-Octahydro-1,2-naphthalenedicarboxylic acid
CID 22041919
1,2,3,4,5,8-Hexahydronaphthalene-2-carboxylic acid
CID 121218909
8-[3-Ethyl-2-(3-methylbutyl)cyclohexen-1-yl]-3,7-dimethyloctanoic acid
CID 91885378

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid?
The IUPAC name of 1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid (CID 21396933) is 1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid?
The canonical SMILES for 1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid is O=C(O)C1CCC(C(=O)O)C2=C1CCCC2.
What is the InChIKey of 1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-dicarboxylic acid?
The InChIKey is IFEDATXGPTZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/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-1,4-dicarboxylic acid?
1,2,3,4,5,6,7,8-octahydronaphthalene-1,4-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-1,4-dicarboxylic acid is sourced from PubChem (CID 21396933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).