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

C18H30O — CID 101328388

IUPAC2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCCC1([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O
InChIInChI=1S/C18H30O/c1-5-18(10-7-6-8-15(18)19)14-12-13-9-11-17(14,4)16(13,2)3/h13-14H,5-12H2,1-4H3/t13-,14-,17+,18?/m1/s1
InChIKeyCPDLSJZMWPBVIX-XANYRSOKSA-N
MW262.44 g/mol
LogP4.99
Rot. Bonds2

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

2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (PubChem CID 101328388) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
PubChem CID101328388
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
SMILESCCC1([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O
InChIInChI=1S/C18H30O/c1-5-18(10-7-6-8-15(18)19)14-12-13-9-11-17(14,4)16(13,2)3/h13-14H,5-12H2,1-4H3/t13-,14-,17+,18?/m1/s1
InChIKeyCPDLSJZMWPBVIX-XANYRSOKSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
4-methyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328362
4-methyl-4-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328387
2-ethyl-1-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328525
4-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328467
(2S)-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 23309661
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215
8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione
CID 586685
2-ethoxy-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328321
2-methyl-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 102059550
formaldehyde;bis((1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol)
CID 174915941
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The IUPAC name of 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one (CID 101328388) is 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one.
What is the SMILES notation for 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The canonical SMILES for 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is CCC1([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O.
What is the InChIKey of 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
The InChIKey is CPDLSJZMWPBVIX-XANYRSOKSA-N. The full InChI is InChI=1S/C18H30O/c1-5-18(10-7-6-8-15(18)19)14-12-13-9-11-17(14,4)16(13,2)3/h13-14H,5-12H2,1-4H3/t13-,14-,17+,18?/m1/s1.
What are the key properties of 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one?
2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one has a molecular weight of 262.44 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one is sourced from PubChem (CID 101328388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).