(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

C10H16O — CID 6560191

IUPAC(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(C)CC[C@H]1C2
InChIInChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10-/m0/s1
InChIKeyLHXDLQBQYFFVNW-XVKPBYJWSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds

About (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 6560191) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID6560191
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(C)CC[C@H]1C2
InChIInChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10-/m0/s1
InChIKeyLHXDLQBQYFFVNW-XVKPBYJWSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]methanone
CID 134874429
(1R,4S)-1,3,3-trimethyl-2-methylidenebicyclo[2.2.1]heptane
CID 11435040
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazine
CID 98298665
N-[(1S,4S)-3,3-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetamide
CID 100974416
1-methoxy-3,3-dimethylbicyclo[2.2.2]octan-2-one
CID 14023804
(3,3-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonyl chloride
CID 14867274
1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 78421491
N-[(1R,4R)-3,3-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]propanamide
CID 101125518
(1R)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one
CID 70976594
[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate
CID 6339509
1,3,3-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-imine
CID 14893011

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one (CID 6560191) is (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C(=O)[C@@]2(C)CC[C@H]1C2.
What is the InChIKey of (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is LHXDLQBQYFFVNW-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10-/m0/s1.
What are the key properties of (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 6560191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).