2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one

C16H26O2 — CID 170527770

IUPAC2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
SMILESCCC1(CC)CCC2CCC(C)(C)C(O)=C2C1=O
InChIInChI=1S/C16H26O2/c1-5-16(6-2)10-8-11-7-9-15(3,4)13(17)12(11)14(16)18/h11,17H,5-10H2,1-4H3
InChIKeyMWQSNGUHUKQAHS-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.40
Rot. Bonds2

About 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one

2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one (PubChem CID 170527770) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
PubChem CID170527770
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
SMILESCCC1(CC)CCC2CCC(C)(C)C(O)=C2C1=O
InChIInChI=1S/C16H26O2/c1-5-16(6-2)10-8-11-7-9-15(3,4)13(17)12(11)14(16)18/h11,17H,5-10H2,1-4H3
InChIKeyMWQSNGUHUKQAHS-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The IUPAC name of 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one (CID 170527770) is 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one.
What is the SMILES notation for 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The canonical SMILES for 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one is CCC1(CC)CCC2CCC(C)(C)C(O)=C2C1=O.
What is the InChIKey of 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The InChIKey is MWQSNGUHUKQAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-16(6-2)10-8-11-7-9-15(3,4)13(17)12(11)14(16)18/h11,17H,5-10H2,1-4H3.
What are the key properties of 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one is sourced from PubChem (CID 170527770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).