5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene

C18H24O — CID 102211117

IUPAC5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)c1ccc(COC2CC3C=CC2C3)cc1
InChIInChI=1S/C18H24O/c1-18(2,3)16-8-5-13(6-9-16)12-19-17-11-14-4-7-15(17)10-14/h4-9,14-15,17H,10-12H2,1-3H3
InChIKeyVEXGSQJUYYWGAV-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.47
Rot. Bonds3

About 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene

5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene (PubChem CID 102211117) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene
PubChem CID102211117
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)c1ccc(COC2CC3C=CC2C3)cc1
InChIInChI=1S/C18H24O/c1-18(2,3)16-8-5-13(6-9-16)12-19-17-11-14-4-7-15(17)10-14/h4-9,14-15,17H,10-12H2,1-3H3
InChIKeyVEXGSQJUYYWGAV-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4S)-rel-
CID 15640305
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4R)-rel-
CID 15640306
tetrahydro-4-methyl-2-phenyl-2H-pyran
CID 3024003
4-(2-Methylpropyl)benzyl propyl ether
CID 122553315
7,7-Dimethyl-4-(2-phenylmethoxyethyl)bicyclo(3.1.1)hept-3-ene
CID 53131
(3aR,6aS)-5-hexyl-6-phenyl-6a-phenylmethoxy-2,3,3a,4-tetrahydro-1H-pentalene
CID 52937033
(2S,3R,4S,5R)-3,4-dimethyl-2,5-bis(4-methylphenyl)oxolane
CID 145958819
1,3,4,7,8,9-Hexahydro-4,7,7,8,9,9-hexamethylcyclopenta[h]-2-benzopyran
CID 9903278
1,2,4,7,8,9-Hexahydro-1,7,7,8,9,9-hexamethylcyclopenta[f][2]benzopyran
CID 10199062
Calyxolane A
CID 10609194
Calyxolane B
CID 10775525
(3E)-3-(3-but-2-ynoxypropylidene)-1-methoxy-2-methyl-1,2-dihydroindene
CID 16758919

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene (CID 102211117) is 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene is CC(C)(C)c1ccc(COC2CC3C=CC2C3)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene?
The InChIKey is VEXGSQJUYYWGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O/c1-18(2,3)16-8-5-13(6-9-16)12-19-17-11-14-4-7-15(17)10-14/h4-9,14-15,17H,10-12H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene?
5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene has a molecular weight of 256.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methoxy]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102211117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).