2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate

C17H28O4 — CID 21218598

IUPAC2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
SMILESCC(=O)OCC(C)C1CCC2C(OC(C)=O)CCCC12C
InChIInChI=1S/C17H28O4/c1-11(10-20-12(2)18)14-7-8-15-16(21-13(3)19)6-5-9-17(14,15)4/h11,14-16H,5-10H2,1-4H3
InChIKeyDVIWICJGNCTSNS-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.33
Rot. Bonds4

About 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate

2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate (PubChem CID 21218598) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate.

Molecular Properties

Compound Name2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
PubChem CID21218598
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
SMILESCC(=O)OCC(C)C1CCC2C(OC(C)=O)CCCC12C
InChIInChI=1S/C17H28O4/c1-11(10-20-12(2)18)14-7-8-15-16(21-13(3)19)6-5-9-17(14,15)4/h11,14-16H,5-10H2,1-4H3
InChIKeyDVIWICJGNCTSNS-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate?
The IUPAC name of 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate (CID 21218598) is 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate.
What is the SMILES notation for 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate?
The canonical SMILES for 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate is CC(=O)OCC(C)C1CCC2C(OC(C)=O)CCCC12C.
What is the InChIKey of 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate?
The InChIKey is DVIWICJGNCTSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-11(10-20-12(2)18)14-7-8-15-16(21-13(3)19)6-5-9-17(14,15)4/h11,14-16H,5-10H2,1-4H3.
What are the key properties of 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate?
2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate has a molecular weight of 296.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate is sourced from PubChem (CID 21218598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).