1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one

C17H30O — CID 174549331

IUPAC1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one
SMILESCCC(=O)C1(C)CC2C(CCCC2(C)C)CC1C
InChIInChI=1S/C17H30O/c1-6-15(18)17(5)11-14-13(10-12(17)2)8-7-9-16(14,3)4/h12-14H,6-11H2,1-5H3
InChIKeyDGOXQINIYHFDKT-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.84
Rot. Bonds2

About 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one

1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one (PubChem CID 174549331) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one
PubChem CID174549331
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one
SMILESCCC(=O)C1(C)CC2C(CCCC2(C)C)CC1C
InChIInChI=1S/C17H30O/c1-6-15(18)17(5)11-14-13(10-12(17)2)8-7-9-16(14,3)4/h12-14H,6-11H2,1-5H3
InChIKeyDGOXQINIYHFDKT-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one?
The IUPAC name of 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one (CID 174549331) is 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one.
What is the SMILES notation for 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one?
The canonical SMILES for 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one is CCC(=O)C1(C)CC2C(CCCC2(C)C)CC1C.
What is the InChIKey of 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one?
The InChIKey is DGOXQINIYHFDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-6-15(18)17(5)11-14-13(10-12(17)2)8-7-9-16(14,3)4/h12-14H,6-11H2,1-5H3.
What are the key properties of 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one?
1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one has a molecular weight of 250.43 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 174549331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).