1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one

C14H22O — CID 91239779

IUPAC1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1C(=O)CC=C2C(C)(C)CCCC21C
InChIInChI=1S/C14H22O/c1-10-11(15)6-7-12-13(2,3)8-5-9-14(10,12)4/h7,10H,5-6,8-9H2,1-4H3
InChIKeyGZHHEUDYPYBIAA-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds

About 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one

1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one (PubChem CID 91239779) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID91239779
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
SMILESCC1C(=O)CC=C2C(C)(C)CCCC21C
InChIInChI=1S/C14H22O/c1-10-11(15)6-7-12-13(2,3)8-5-9-14(10,12)4/h7,10H,5-6,8-9H2,1-4H3
InChIKeyGZHHEUDYPYBIAA-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
CID 68532501
5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 14415787
(4bS)-4b,8,8-trimethyl-3,4,4a,5,6,7-hexahydrofluoren-2-one
CID 11528741
1,2,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-ol
CID 585258
(Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid
CID 177496410
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 162952903
(1R,5S)-7-chloro-1,5-dimethylbicyclo[3.1.1]heptan-6-one
CID 130739065
(1S,2R,10R,11S)-15,16-dimethoxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-7,13,15,17-tetraene
CID 54590742
(1R,2R,10S)-2,6,6,10-tetramethyl-9,13-dioxatricyclo[8.2.1.02,7]tridec-7-ene
CID 11107360
(1R,2S,7R,10R)-3,3,7-trimethyltricyclo[5.5.0.02,10]dodecan-8-one
CID 134922448
(2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one
CID 122205368

Frequently Asked Questions

What is the IUPAC name of 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one (CID 91239779) is 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one is CC1C(=O)CC=C2C(C)(C)CCCC21C.
What is the InChIKey of 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one?
The InChIKey is GZHHEUDYPYBIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-10-11(15)6-7-12-13(2,3)8-5-9-14(10,12)4/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one?
1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 91239779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).