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

C14H20O4 — CID 21032629

IUPAC5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
SMILESCC(=O)OC1C2=CCCC(C(=O)O)C2CCC1C
InChIInChI=1S/C14H20O4/c1-8-6-7-10-11(13(8)18-9(2)15)4-3-5-12(10)14(16)17/h4,8,10,12-13H,3,5-7H2,1-2H3,(H,16,17)
InChIKeyMCFWZOWREHUWFZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.39
Rot. Bonds2

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

5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid (PubChem CID 21032629) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
PubChem CID21032629
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
SMILESCC(=O)OC1C2=CCCC(C(=O)O)C2CCC1C
InChIInChI=1S/C14H20O4/c1-8-6-7-10-11(13(8)18-9(2)15)4-3-5-12(10)14(16)17/h4,8,10,12-13H,3,5-7H2,1-2H3,(H,16,17)
InChIKeyMCFWZOWREHUWFZ-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The IUPAC name of 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid (CID 21032629) is 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid is CC(=O)OC1C2=CCCC(C(=O)O)C2CCC1C.
What is the InChIKey of 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
The InChIKey is MCFWZOWREHUWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8-6-7-10-11(13(8)18-9(2)15)4-3-5-12(10)14(16)17/h4,8,10,12-13H,3,5-7H2,1-2H3,(H,16,17).
What are the key properties of 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid?
5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 21032629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).