4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

C12H16O — CID 12920740

IUPAC4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC1CC(=O)C=C2C=CCCC21C
InChIInChI=1S/C12H16O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyJRAUABGEIHQCFV-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.88
Rot. Bonds

About 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one

4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (PubChem CID 12920740) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID12920740
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESCC1CC(=O)C=C2C=CCCC21C
InChIInChI=1S/C12H16O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyJRAUABGEIHQCFV-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4aR)-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 14143533
(4R,4aS,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
CID 71586808
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 171394708
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(8R,9S,10R,13S,14S)-10,13-dimethyl-16-methylidene-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 66886858
(4R,4aR)-4,4a-dimethyl-1,3,4,5,6,7-hexahydroquinolin-2-one
CID 130898732
methyl (8R,9R,10S,13S,14R,17R)-10,13-dimethyl-7-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125028647
(8S,9S,10R,13S,14S,17S)-10-methyl-1,2,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 141222017
(7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 125464427
(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
CID 132820609
(8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 163080418

Frequently Asked Questions

What is the IUPAC name of 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one (CID 12920740) is 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is CC1CC(=O)C=C2C=CCCC21C.
What is the InChIKey of 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
The InChIKey is JRAUABGEIHQCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one?
4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one has a molecular weight of 176.26 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 12920740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).