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

C18H30O2 — CID 170527241

IUPAC2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
SMILESCCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O
InChIInChI=1S/C18H30O2/c1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19/h13,19H,5-12H2,1-4H3
InChIKeyJHPRQOKDKCYIPT-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.18
Rot. Bonds4

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

2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one (PubChem CID 170527241) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
PubChem CID170527241
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
SMILESCCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O
InChIInChI=1S/C18H30O2/c1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19/h13,19H,5-12H2,1-4H3
InChIKeyJHPRQOKDKCYIPT-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527770
iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527633
2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline
CID 170528260
2,2,7,7-tetraethyl-3,3a,4,5,6,8a-hexahydroazulene-1,8-dione
CID 170402507
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide
CID 61124712
1-ethyl-3-oxatricyclo[3.2.1.02,4]oct-2(4)-ene
CID 67212236
(1R,5S)-3-ethyl-1,4-dimethylbicyclo[3.2.1]oct-3-en-2-one
CID 101352434
ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711
(5S)-5-(bromomethyl)-3,3-diethylpyrrolidin-2-one
CID 125425518
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 61291676
3,3-diethyl-1-[1-(hydroxymethyl)cyclopentyl]pyrrolidine-2,5-dione
CID 55082024
3,3-diethylpiperidin-2-one
CID 10329495

Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The IUPAC name of 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one (CID 170527241) is 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one.
What is the SMILES notation for 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The canonical SMILES for 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one is CCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O.
What is the InChIKey of 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The InChIKey is JHPRQOKDKCYIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19/h13,19H,5-12H2,1-4H3.
What are the key properties of 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one has a molecular weight of 278.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one is sourced from PubChem (CID 170527241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).