4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one

C12H16O2 — CID 130150994

IUPAC4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one
SMILESCC1=CC(O)C2CC=CCC2(C)C1=O
InChIInChI=1S/C12H16O2/c1-8-7-10(13)9-5-3-4-6-12(9,2)11(8)14/h3-4,7,9-10,13H,5-6H2,1-2H3
InChIKeyTWGVTEKHPJWMFI-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.85
Rot. Bonds

About 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one

4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one (PubChem CID 130150994) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one
PubChem CID130150994
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one
SMILESCC1=CC(O)C2CC=CCC2(C)C1=O
InChIInChI=1S/C12H16O2/c1-8-7-10(13)9-5-3-4-6-12(9,2)11(8)14/h3-4,7,9-10,13H,5-6H2,1-2H3
InChIKeyTWGVTEKHPJWMFI-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 134453128
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CID 3268771
(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
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ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
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(3aS,7aS)-2-(4-bromophenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
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(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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one?
The IUPAC name of 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one (CID 130150994) is 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one.
What is the SMILES notation for 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one?
The canonical SMILES for 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one is CC1=CC(O)C2CC=CCC2(C)C1=O.
What is the InChIKey of 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one?
The InChIKey is TWGVTEKHPJWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-7-10(13)9-5-3-4-6-12(9,2)11(8)14/h3-4,7,9-10,13H,5-6H2,1-2H3.
What are the key properties of 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one?
4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one has a molecular weight of 192.26 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one is sourced from PubChem (CID 130150994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).