ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C16H24O4 — CID 21032630

IUPACethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1CCC=C2C1CCC(C)C2OC(C)=O
InChIInChI=1S/C16H24O4/c1-4-19-16(18)14-7-5-6-13-12(14)9-8-10(2)15(13)20-11(3)17/h6,10,12,14-15H,4-5,7-9H2,1-3H3
InChIKeyFUAWJALLZYCHRS-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.86
Rot. Bonds3

About ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 21032630) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID21032630
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1CCC=C2C1CCC(C)C2OC(C)=O
InChIInChI=1S/C16H24O4/c1-4-19-16(18)14-7-5-6-13-12(14)9-8-10(2)15(13)20-11(3)17/h6,10,12,14-15H,4-5,7-9H2,1-3H3
InChIKeyFUAWJALLZYCHRS-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 21032630) is ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)C1CCC=C2C1CCC(C)C2OC(C)=O.
What is the InChIKey of ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is FUAWJALLZYCHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-19-16(18)14-7-5-6-13-12(14)9-8-10(2)15(13)20-11(3)17/h6,10,12,14-15H,4-5,7-9H2,1-3H3.
What are the key properties of ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 21032630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).