4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene

C18H24O2 — CID 86193191

IUPAC4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCOc1ccc(C2OC(C)(C)C3CC=C(C)C2C3)cc1
InChIInChI=1S/C18H24O2/c1-12-5-8-14-11-16(12)17(20-18(14,2)3)13-6-9-15(19-4)10-7-13/h5-7,9-10,14,16-17H,8,11H2,1-4H3
InChIKeyPNAPFVPFDYLCNA-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.52
Rot. Bonds2

About 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene

4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 86193191) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID86193191
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCOc1ccc(C2OC(C)(C)C3CC=C(C)C2C3)cc1
InChIInChI=1S/C18H24O2/c1-12-5-8-14-11-16(12)17(20-18(14,2)3)13-6-9-15(19-4)10-7-13/h5-7,9-10,14,16-17H,8,11H2,1-4H3
InChIKeyPNAPFVPFDYLCNA-UHFFFAOYSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 56986398
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
(2R,3R)-2-bromo-3-(4-methoxyphenyl)-1,4-dioxane
CID 162408429
1-methoxy-4-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene
CID 101145229
1-(2-chlorocyclopropyl)-4-methoxybenzene
CID 53421606
2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
(4S,5S)-4-(4-methoxyphenyl)-2,2-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3-dioxolane
CID 10809404
(1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol
CID 124974068
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene (CID 86193191) is 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene is COc1ccc(C2OC(C)(C)C3CC=C(C)C2C3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is PNAPFVPFDYLCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-12-5-8-14-11-16(12)17(20-18(14,2)3)13-6-9-15(19-4)10-7-13/h5-7,9-10,14,16-17H,8,11H2,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene?
4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 272.39 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,2,6-trimethyl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 86193191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).