5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

C12H18O — CID 130037426

IUPAC5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCC1CC2=CC(=O)CCC2C(C)C1
InChIInChI=1S/C12H18O/c1-8-5-9(2)12-4-3-11(13)7-10(12)6-8/h7-9,12H,3-6H2,1-2H3
InChIKeySTTPJRRTLFULCO-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.96
Rot. Bonds

About 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 130037426) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID130037426
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCC1CC2=CC(=O)CCC2C(C)C1
InChIInChI=1S/C12H18O/c1-8-5-9(2)12-4-3-11(13)7-10(12)6-8/h7-9,12H,3-6H2,1-2H3
InChIKeySTTPJRRTLFULCO-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
CID 130297517
3-(3-methylcyclohexyl)cyclohex-2-en-1-one
CID 65172402
3,5-dimethylcyclohept-2-en-1-one
CID 170694473
(4R,6R)-6-tert-butyl-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 148668363
2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione
CID 67459403
(1R,7R,10R,11R)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-15-en-14-one
CID 70147149
(8R,9S,10R,13R,14S)-7,13-dimethyl-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57269266
6-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 19835402
(8R,10S,13S)-2,6,7,8,9,10,11,12,13,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 144685585
3-[(2-methylcyclopentyl)amino]cyclopent-2-en-1-one
CID 104788503
3-(2-methoxycyclopentyl)cyclohex-2-en-1-one
CID 130587102
(4aS,4bS,8aS)-8a-methyl-3,4,4a,4b,5,6,7,8,9,10-decahydrophenanthren-2-one
CID 134905384

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 130037426) is 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is CC1CC2=CC(=O)CCC2C(C)C1.
What is the InChIKey of 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is STTPJRRTLFULCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8-5-9(2)12-4-3-11(13)7-10(12)6-8/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 178.27 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 130037426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).