8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one

C12H18O — CID 14712623

IUPAC8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
SMILESCC1(C)CCCC2CCC(=O)C=C21
InChIInChI=1S/C12H18O/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3
InChIKeyOESWKDVUINOYNJ-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds

About 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one

8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one (PubChem CID 14712623) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
PubChem CID14712623
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
SMILESCC1(C)CCCC2CCC(=O)C=C21
InChIInChI=1S/C12H18O/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3
InChIKeyOESWKDVUINOYNJ-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4,4-dimethyl-2-methylidene-5,6,7,7a-tetrahydro-1H-indene
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(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
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(4bS)-4b,8,8-trimethyl-3,4,4a,5,6,7-hexahydrofluoren-2-one
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(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 98653489
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
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(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 13297859
3-(3-methylcyclohexyl)cyclohex-2-en-1-one
CID 65172402
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one?
The IUPAC name of 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one (CID 14712623) is 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one.
What is the SMILES notation for 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one?
The canonical SMILES for 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one is CC1(C)CCCC2CCC(=O)C=C21.
What is the InChIKey of 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one?
The InChIKey is OESWKDVUINOYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3.
What are the key properties of 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one?
8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one has a molecular weight of 178.28 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one is sourced from PubChem (CID 14712623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).