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

C18H32O — CID 101328466

IUPAC3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
SMILESCCC1CC(O)CCC1[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H32O/c1-5-12-10-14(19)6-7-15(12)16-11-13-8-9-18(16,4)17(13,2)3/h12-16,19H,5-11H2,1-4H3/t12?,13-,14?,15?,16+,18+/m0/s1
InChIKeyIFVRUBNOWJWZGG-QHMLMXKTSA-N
MW264.45 g/mol
LogP4.64
Rot. Bonds2

About 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol

3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol (PubChem CID 101328466) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
PubChem CID101328466
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
SMILESCCC1CC(O)CCC1[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H32O/c1-5-12-10-14(19)6-7-15(12)16-11-13-8-9-18(16,4)17(13,2)3/h12-16,19H,5-11H2,1-4H3/t12?,13-,14?,15?,16+,18+/m0/s1
InChIKeyIFVRUBNOWJWZGG-QHMLMXKTSA-N
XLogP4.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol with MolForge

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Related Compounds

4-methyl-3-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328518
trans-(1R,3R)-3-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99645764
(1S,2S,4R,5R)-4,5-dimethyl-2-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 98137939
(1R,2R,4R,5S)-4,5-dimethyl-2-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 99979364
2-ethoxy-3-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328497
1,7,7-trimethyl-2-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)bicyclo[2.2.1]heptane
CID 91605552
4-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328467
4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methoxy]cyclohexan-1-ol
CID 101328421
hydron;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174883808
silver;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174528917
azane;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174585091
3-ethoxy-2-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328568

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol?
The IUPAC name of 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol (CID 101328466) is 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol.
What is the SMILES notation for 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol?
The canonical SMILES for 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol is CCC1CC(O)CCC1[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol?
The InChIKey is IFVRUBNOWJWZGG-QHMLMXKTSA-N. The full InChI is InChI=1S/C18H32O/c1-5-12-10-14(19)6-7-15(12)16-11-13-8-9-18(16,4)17(13,2)3/h12-16,19H,5-11H2,1-4H3/t12?,13-,14?,15?,16+,18+/m0/s1.
What are the key properties of 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol?
3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol has a molecular weight of 264.45 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol is sourced from PubChem (CID 101328466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).