3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one

C12H18O — CID 130029675

IUPAC3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one
SMILESCC1(C)CC23CCCCC2C3C1=O
InChIInChI=1S/C12H18O/c1-11(2)7-12-6-4-3-5-8(12)9(12)10(11)13/h8-9H,3-7H2,1-2H3
InChIKeyQVRVACGLKSXKQQ-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.79
Rot. Bonds

About 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one

3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one (PubChem CID 130029675) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one.

Molecular Properties

Compound Name3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one
PubChem CID130029675
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one
SMILESCC1(C)CC23CCCCC2C3C1=O
InChIInChI=1S/C12H18O/c1-11(2)7-12-6-4-3-5-8(12)9(12)10(11)13/h8-9H,3-7H2,1-2H3
InChIKeyQVRVACGLKSXKQQ-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 51357758
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CID 10725732
6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
CID 85299327
(5S,6S)-tricyclo[4.3.0.01,5]nonane
CID 144518883
(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 23270776
(2R,4aS)-2,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 67848050
1,2,8a-trimethyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one
CID 601983
(4aS,8aS)-1-chloro-4a-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130762291
(1S,6R)-7-(dimethylamino)bicyclo[4.1.0]heptan-7-ol
CID 11344136
2,6-dimethylcyclohexan-1-one;2,2,6-trimethylcyclohexan-1-one
CID 175586261
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one?
The IUPAC name of 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one (CID 130029675) is 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one.
What is the SMILES notation for 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one?
The canonical SMILES for 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one is CC1(C)CC23CCCCC2C3C1=O.
What is the InChIKey of 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one?
The InChIKey is QVRVACGLKSXKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-11(2)7-12-6-4-3-5-8(12)9(12)10(11)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one?
3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one has a molecular weight of 178.27 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 3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one is sourced from PubChem (CID 130029675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).