2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

C18H30O2 — CID 101328321

IUPAC2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCCOC1CC([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CCC1=O
InChIInChI=1S/C18H30O2/c1-5-20-16-10-12(6-7-15(16)19)14-11-13-8-9-18(14,4)17(13,2)3/h12-14,16H,5-11H2,1-4H3/t12?,13-,14+,16?,18+/m0/s1
InChIKeyUNWSXXIWCRIHEZ-RIULEENNSA-N
MW278.44 g/mol
LogP4.22
Rot. Bonds3

About 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one

2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (PubChem CID 101328321) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
PubChem CID101328321
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCCOC1CC([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CCC1=O
InChIInChI=1S/C18H30O2/c1-5-20-16-10-12(6-7-15(16)19)14-11-13-8-9-18(14,4)17(13,2)3/h12-14,16H,5-11H2,1-4H3/t12?,13-,14+,16?,18+/m0/s1
InChIKeyUNWSXXIWCRIHEZ-RIULEENNSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one with MolForge

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Related Compounds

2-methyl-5-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328359
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 23309661
3-methyl-5-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328383
2-ethoxy-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328497
3-methyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328351
3-ethoxy-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328568
trans-(1R,3R)-3-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99645764
2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328388
4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methoxy]cyclohexan-1-ol
CID 101328421
2-methyl-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 102059550
[3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl] 2-methylprop-2-enoate
CID 166687996

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The IUPAC name of 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (CID 101328321) is 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.
What is the SMILES notation for 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The canonical SMILES for 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is CCOC1CC([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CCC1=O.
What is the InChIKey of 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The InChIKey is UNWSXXIWCRIHEZ-RIULEENNSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-20-16-10-12(6-7-15(16)19)14-11-13-8-9-18(14,4)17(13,2)3/h12-14,16H,5-11H2,1-4H3/t12?,13-,14+,16?,18+/m0/s1.
What are the key properties of 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is sourced from PubChem (CID 101328321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).