1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

C11H16O2 — CID 12633604

IUPAC1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
SMILESO=C(O)C1CCC=C2CCCCC21
InChIInChI=1S/C11H16O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h5,9-10H,1-4,6-7H2,(H,12,13)
InChIKeyJFLZTCBJETUSKC-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds1

About 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid (PubChem CID 12633604) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
PubChem CID12633604
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
SMILESO=C(O)C1CCC=C2CCCCC21
InChIInChI=1S/C11H16O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h5,9-10H,1-4,6-7H2,(H,12,13)
InChIKeyJFLZTCBJETUSKC-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
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 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The IUPAC name of 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid (CID 12633604) is 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid is O=C(O)C1CCC=C2CCCCC21.
What is the InChIKey of 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The InChIKey is JFLZTCBJETUSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h5,9-10H,1-4,6-7H2,(H,12,13).
What are the key properties of 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 12633604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).