(1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one

C11H16O — CID 14060945

IUPAC(1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one
SMILESCC1(C)CC(=O)[C@]23CCC[C@]12C3
InChIInChI=1S/C11H16O/c1-9(2)6-8(12)10-4-3-5-11(9,10)7-10/h3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyDOLOREBMXSYRGW-MNOVXSKESA-N
MW164.25 g/mol
LogP2.55
Rot. Bonds

About (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one

(1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one (PubChem CID 14060945) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one.

Molecular Properties

Compound Name(1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one
PubChem CID14060945
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one
SMILESCC1(C)CC(=O)[C@]23CCC[C@]12C3
InChIInChI=1S/C11H16O/c1-9(2)6-8(12)10-4-3-5-11(9,10)7-10/h3-7H2,1-2H3/t10-,11+/m1/s1
InChIKeyDOLOREBMXSYRGW-MNOVXSKESA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one?
The IUPAC name of (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one (CID 14060945) is (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one.
What is the SMILES notation for (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one?
The canonical SMILES for (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one is CC1(C)CC(=O)[C@]23CCC[C@]12C3.
What is the InChIKey of (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one?
The InChIKey is DOLOREBMXSYRGW-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16O/c1-9(2)6-8(12)10-4-3-5-11(9,10)7-10/h3-7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one?
(1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-4,4-dimethyltricyclo[3.3.1.01,5]nonan-2-one is sourced from PubChem (CID 14060945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).