6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C23H30O3 — CID 89053699

IUPAC6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=C(OCCCCCCOC(=O)C1CC2C=CC1C2)C1=CC2C=CC1C2
InChIInChI=1S/C23H30O3/c1-16(21-14-17-6-8-19(21)12-17)25-10-4-2-3-5-11-26-23(24)22-15-18-7-9-20(22)13-18/h6-9,14,17-20,22H,1-5,10-13,15H2
InChIKeyFPWOHBNOUYCSSF-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.96
Rot. Bonds10

About 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 89053699) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID89053699
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=C(OCCCCCCOC(=O)C1CC2C=CC1C2)C1=CC2C=CC1C2
InChIInChI=1S/C23H30O3/c1-16(21-14-17-6-8-19(21)12-17)25-10-4-2-3-5-11-26-23(24)22-15-18-7-9-20(22)13-18/h6-9,14,17-20,22H,1-5,10-13,15H2
InChIKeyFPWOHBNOUYCSSF-UHFFFAOYSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,6-Hexanediol-di(norborn-2-ene-5-carboxylate)
CID 18952744
Bicyclo[2.2.1]hept-5-en-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71038
ethyl (1R,6S,7S)-4-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250187
ethyl (1R,6S,7R)-3-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250192
2-Bicyclo[2.2.1]hept-5-enylmethyl 2-methoxycyclohexene-1-carboxylate
CID 20714528
(1-Cyclohexylcyclopent-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136894
(1-Cyclopentylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136897
(1-Ethylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22967716
(1-Ethylcyclopent-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22967719
(1-Methylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22967732
(3-Methyl-2-bicyclo[2.2.1]hept-5-enyl)methyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 118967569
[(4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132226354

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 89053699) is 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=C(OCCCCCCOC(=O)C1CC2C=CC1C2)C1=CC2C=CC1C2.
What is the InChIKey of 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FPWOHBNOUYCSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-16(21-14-17-6-8-19(21)12-17)25-10-4-2-3-5-11-26-23(24)22-15-18-7-9-20(22)13-18/h6-9,14,17-20,22H,1-5,10-13,15H2.
What are the key properties of 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-bicyclo[2.2.1]hepta-2,5-dienyl)ethenoxy]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 89053699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).