6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H26O3 — CID 101050301

IUPAC6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCCCCOc1ccccc1)C1CC2C=CC1C2
InChIInChI=1S/C20H26O3/c21-20(19-15-16-10-11-17(19)14-16)23-13-7-2-1-6-12-22-18-8-4-3-5-9-18/h3-5,8-11,16-17,19H,1-2,6-7,12-15H2
InChIKeyBJFYBMHAFYBQMS-UHFFFAOYSA-N
MW314.42 g/mol
LogP4.38
Rot. Bonds9

About 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101050301) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101050301
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCCCCOc1ccccc1)C1CC2C=CC1C2
InChIInChI=1S/C20H26O3/c21-20(19-15-16-10-11-17(19)14-16)23-13-7-2-1-6-12-22-18-8-4-3-5-9-18/h3-5,8-11,16-17,19H,1-2,6-7,12-15H2
InChIKeyBJFYBMHAFYBQMS-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58816853
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
4-[2-[(4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethoxy]-4-oxobutanoic acid
CID 71169619
pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101246147
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23740509
6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101209013
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516

Frequently Asked Questions

What is the IUPAC name of 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101050301) is 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCCCCCOc1ccccc1)C1CC2C=CC1C2.
What is the InChIKey of 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BJFYBMHAFYBQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c21-20(19-15-16-10-11-17(19)14-16)23-13-7-2-1-6-12-22-18-8-4-3-5-9-18/h3-5,8-11,16-17,19H,1-2,6-7,12-15H2.
What are the key properties of 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 314.42 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101050301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).