3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane

C11H19ClO — CID 22117966

IUPAC3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESCC1C(OCCl)CC2CC1C2(C)C
InChIInChI=1S/C11H19ClO/c1-7-9-4-8(11(9,2)3)5-10(7)13-6-12/h7-10H,4-6H2,1-3H3
InChIKeySKVUYYZNXXGYSF-UHFFFAOYSA-N
MW202.72 g/mol
LogP3.27
Rot. Bonds2

About 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane

3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane (PubChem CID 22117966) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
PubChem CID22117966
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESCC1C(OCCl)CC2CC1C2(C)C
InChIInChI=1S/C11H19ClO/c1-7-9-4-8(11(9,2)3)5-10(7)13-6-12/h7-10H,4-6H2,1-3H3
InChIKeySKVUYYZNXXGYSF-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
CID 59271954
1-[[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]oxy]-3-trimethylsilylpropan-2-one
CID 134997417
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
CID 10988075
(1S,2S,3S,5R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 99644516
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688
(1S,2S,3R,5R)-3-(3-chlorophenoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 11086664
N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiohydroxylamine
CID 89185776
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanamine
CID 124915343
iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate
CID 25159152
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
CID 11034444

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The IUPAC name of 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane (CID 22117966) is 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The canonical SMILES for 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane is CC1C(OCCl)CC2CC1C2(C)C.
What is the InChIKey of 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane?
The InChIKey is SKVUYYZNXXGYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO/c1-7-9-4-8(11(9,2)3)5-10(7)13-6-12/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane?
3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane has a molecular weight of 202.72 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethoxy)-2,6,6-trimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 22117966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).