1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid

C11H14O2 — CID 121218909

IUPAC1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCC2=C(CC=CC2)C1
InChIInChI=1S/C11H14O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,10H,3-7H2,(H,12,13)
InChIKeyUERNZINEVSXPIG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.52
Rot. Bonds1

About 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid

1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid (PubChem CID 121218909) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid
PubChem CID121218909
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCC2=C(CC=CC2)C1
InChIInChI=1S/C11H14O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,10H,3-7H2,(H,12,13)
InChIKeyUERNZINEVSXPIG-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid (CID 121218909) is 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid is O=C(O)C1CCC2=C(CC=CC2)C1.
What is the InChIKey of 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is UERNZINEVSXPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-2,10H,3-7H2,(H,12,13).
What are the key properties of 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid?
1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 178.23 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,8-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 121218909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).