2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate

C17H30O3 — CID 162985652

IUPAC2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate
SMILESCC(=O)OCC(C)C1CCC2(C)C(O)CCC(C)C2C1
InChIInChI=1S/C17H30O3/c1-11-5-6-16(19)17(4)8-7-14(9-15(11)17)12(2)10-20-13(3)18/h11-12,14-16,19H,5-10H2,1-4H3
InChIKeyMPYAAOSXDGLKOJ-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.40
Rot. Bonds3

About 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate

2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate (PubChem CID 162985652) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate.

Molecular Properties

Compound Name2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate
PubChem CID162985652
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate
SMILESCC(=O)OCC(C)C1CCC2(C)C(O)CCC(C)C2C1
InChIInChI=1S/C17H30O3/c1-11-5-6-16(19)17(4)8-7-14(9-15(11)17)12(2)10-20-13(3)18/h11-12,14-16,19H,5-10H2,1-4H3
InChIKeyMPYAAOSXDGLKOJ-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate?
The IUPAC name of 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate (CID 162985652) is 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate.
What is the SMILES notation for 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate?
The canonical SMILES for 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate is CC(=O)OCC(C)C1CCC2(C)C(O)CCC(C)C2C1.
What is the InChIKey of 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate?
The InChIKey is MPYAAOSXDGLKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-11-5-6-16(19)17(4)8-7-14(9-15(11)17)12(2)10-20-13(3)18/h11-12,14-16,19H,5-10H2,1-4H3.
What are the key properties of 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate?
2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate has a molecular weight of 282.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)propyl acetate is sourced from PubChem (CID 162985652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).