(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one

C11H16O — CID 102096032

IUPAC(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one
SMILESC[C@]12CCCC=C1CC(=O)CC2
InChIInChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h4H,2-3,5-8H2,1H3/t11-/m1/s1
InChIKeyUTRSZKGSOWHIBK-LLVKDONJSA-N
MW164.25 g/mol
LogP2.86
Rot. Bonds

About (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one

(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one (PubChem CID 102096032) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one
PubChem CID102096032
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one
SMILESC[C@]12CCCC=C1CC(=O)CC2
InChIInChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h4H,2-3,5-8H2,1H3/t11-/m1/s1
InChIKeyUTRSZKGSOWHIBK-LLVKDONJSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.86
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

(4aS)-4a-methyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 121224258
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
3a-methyl-3,4,5,6-tetrahydro-1H-indol-2-one
CID 11182698
6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one
CID 14191352
4-(cycloocten-1-yl)-4-hydroxycyclohexan-1-one
CID 106651235
(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 146847241
3-(cyclopenten-1-ylmethyl)-3-methylcyclopentan-1-one
CID 130987784
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
4-amino-4-methylcyclohexane-1,3-dione
CID 158254784

Frequently Asked Questions

What is the IUPAC name of (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one?
The IUPAC name of (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one (CID 102096032) is (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one is C[C@]12CCCC=C1CC(=O)CC2.
What is the InChIKey of (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one?
The InChIKey is UTRSZKGSOWHIBK-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h4H,2-3,5-8H2,1H3/t11-/m1/s1.
What are the key properties of (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one?
(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one is sourced from PubChem (CID 102096032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).