4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C11H18O — CID 130036900

IUPAC4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC1CC(=O)CC2CCCCC12
InChIInChI=1S/C11H18O/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9,11H,2-7H2,1H3
InChIKeyDLEIYDAPFFKVHP-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

About 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 130036900) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID130036900
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC1CC(=O)CC2CCCCC12
InChIInChI=1S/C11H18O/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9,11H,2-7H2,1H3
InChIKeyDLEIYDAPFFKVHP-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 121006982
(1S,5S,6R)-6-methylbicyclo[3.2.0]heptan-3-one
CID 89088579
(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one
CID 159431469
(1S,4aR,8aR)-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 6427449
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
(2S)-1-cyclopentyl-2-methylcyclopentane
CID 140885757
1-cyclobutyl-2-methylcyclohexane
CID 146763407
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141
(1R,3aS,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 12701541
(9aR,9bS)-1,2,3,3a,4,5,5a,6,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-one
CID 67931978
pentakis(1-cyclopentyl-2-methylcyclopentane);methane
CID 162268906

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 130036900) is 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is CC1CC(=O)CC2CCCCC12.
What is the InChIKey of 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is DLEIYDAPFFKVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9,11H,2-7H2,1H3.
What are the key properties of 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 130036900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).