1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone

C14H22O2 — CID 70178194

IUPAC1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone
SMILESCC(=O)C1CCCC2CCCC(C(C)=O)C21
InChIInChI=1S/C14H22O2/c1-9(15)12-7-3-5-11-6-4-8-13(10(2)16)14(11)12/h11-14H,3-8H2,1-2H3
InChIKeyYAUYYXRRKGRRAJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.00
Rot. Bonds2

About 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone

1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone (PubChem CID 70178194) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone
PubChem CID70178194
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone
SMILESCC(=O)C1CCCC2CCCC(C(C)=O)C21
InChIInChI=1S/C14H22O2/c1-9(15)12-7-3-5-11-6-4-8-13(10(2)16)14(11)12/h11-14H,3-8H2,1-2H3
InChIKeyYAUYYXRRKGRRAJ-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone?
The IUPAC name of 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone (CID 70178194) is 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone is CC(=O)C1CCCC2CCCC(C(C)=O)C21.
What is the InChIKey of 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone?
The InChIKey is YAUYYXRRKGRRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(15)12-7-3-5-11-6-4-8-13(10(2)16)14(11)12/h11-14H,3-8H2,1-2H3.
What are the key properties of 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone?
1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone is sourced from PubChem (CID 70178194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).