(4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one

C12H20O — CID 156705467

IUPAC(4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
SMILESCC1(C)CCC[C@@H]2CCC(=O)CC21
InChIInChI=1S/C12H20O/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12/h9,11H,3-8H2,1-2H3/t9-,11?/m1/s1
InChIKeyDAHZSCKJSWKNPV-BFHBGLAWSA-N
MW180.29 g/mol
LogP3.18
Rot. Bonds

About (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one

(4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one (PubChem CID 156705467) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
PubChem CID156705467
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
SMILESCC1(C)CCC[C@@H]2CCC(=O)CC21
InChIInChI=1S/C12H20O/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12/h9,11H,3-8H2,1-2H3/t9-,11?/m1/s1
InChIKeyDAHZSCKJSWKNPV-BFHBGLAWSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The IUPAC name of (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one (CID 156705467) is (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The canonical SMILES for (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one is CC1(C)CCC[C@@H]2CCC(=O)CC21.
What is the InChIKey of (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
The InChIKey is DAHZSCKJSWKNPV-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H20O/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12/h9,11H,3-8H2,1-2H3/t9-,11?/m1/s1.
What are the key properties of (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one?
(4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 156705467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).