1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate

C12H18O2 — CID 154082194

IUPAC1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
SMILESCC(=O)OC1C=CC2CCCCC2C1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h6-7,10-12H,2-5,8H2,1H3
InChIKeyYUCQGJICHJQZQP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds1

About 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate

1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate (PubChem CID 154082194) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate.

Molecular Properties

Compound Name1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
PubChem CID154082194
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
SMILESCC(=O)OC1C=CC2CCCCC2C1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h6-7,10-12H,2-5,8H2,1H3
InChIKeyYUCQGJICHJQZQP-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate?
The IUPAC name of 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate (CID 154082194) is 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate.
What is the SMILES notation for 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate?
The canonical SMILES for 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate is CC(=O)OC1C=CC2CCCCC2C1.
What is the InChIKey of 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate?
The InChIKey is YUCQGJICHJQZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h6-7,10-12H,2-5,8H2,1H3.
What are the key properties of 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate?
1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate is sourced from PubChem (CID 154082194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).