(1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

C14H24O — CID 7077774

IUPAC(1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCCC[C@@H]1OC(C)(C)[C@@H]2CC=C(C)[C@H]1C2
InChIInChI=1S/C14H24O/c1-5-6-13-12-9-11(8-7-10(12)2)14(3,4)15-13/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+/m1/s1
InChIKeyJZTNBFUNPAXBTA-UPJWGTAASA-N
MW208.34 g/mol
LogP3.94
Rot. Bonds2

About (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

(1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 7077774) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID7077774
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCCC[C@@H]1OC(C)(C)[C@@H]2CC=C(C)[C@H]1C2
InChIInChI=1S/C14H24O/c1-5-6-13-12-9-11(8-7-10(12)2)14(3,4)15-13/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+/m1/s1
InChIKeyJZTNBFUNPAXBTA-UPJWGTAASA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene with MolForge

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Related Compounds

4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 15942662
4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 927532
4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 86193191
4,11,11-trimethyl-8-methylidene-10-oxatricyclo[7.2.1.03,7]dodec-4-ene
CID 73189547
7-(iodomethyl)-4,7-dimethyl-6-oxabicyclo[3.2.1]oct-3-ene
CID 13220762
(7R)-7-(bromomethyl)-4,7-dimethyl-6-oxabicyclo[3.2.1]oct-3-ene
CID 134964195
[(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methanol
CID 12600906
1,5,5-trimethyl-4-propylcyclopentene
CID 90979763
(1'R,3'R,8'R,9'Z,12'S,15'S)-9'-methylspiro[1,3-dioxolane-2,5'-16-oxatetracyclo[10.4.0.01,15.03,8]hexadec-9-ene]-2'-one
CID 102424170
(1S)-2,6-dimethyl-2-(3-methylbut-2-enyl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene;(1S)-2-methyl-2-(3-methylbut-2-enyl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
CID 131664903
(3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran
CID 15939452
(1R,4R,5R)-2,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.3.1]non-6-ene
CID 177381475

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene (CID 7077774) is (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene is CCC[C@@H]1OC(C)(C)[C@@H]2CC=C(C)[C@H]1C2.
What is the InChIKey of (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is JZTNBFUNPAXBTA-UPJWGTAASA-N. The full InChI is InChI=1S/C14H24O/c1-5-6-13-12-9-11(8-7-10(12)2)14(3,4)15-13/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+/m1/s1.
What are the key properties of (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene?
(1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 208.34 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-2,2,6-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 7077774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).