2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene

C32H34O2 — CID 100942086

IUPAC2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene
SMILESC1=CC2CC1CC2COCCCCCOCc1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C32H34O2/c1(7-17-34-22-26-19-23-12-14-25(26)18-23)6-16-33-21-24-13-15-31-29-10-3-2-8-27(29)28-9-4-5-11-30(28)32(31)20-24/h2-5,8-15,20,23,25-26H,1,6-7,16-19,21-22H2
InChIKeyDGPLHNHHMHIYSM-UHFFFAOYSA-N
MW450.62 g/mol
LogP8.06
Rot. Bonds10

About 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene

2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene (PubChem CID 100942086) has the molecular formula C32H34O2 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene.

Molecular Properties

Compound Name2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene
PubChem CID100942086
Molecular FormulaC32H34O2
Molecular Weight450.62 g/mol
Exact Mass450.26
IUPAC Name2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene
SMILESC1=CC2CC1CC2COCCCCCOCc1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C32H34O2/c1(7-17-34-22-26-19-23-12-14-25(26)18-23)6-16-33-21-24-13-15-31-29-10-3-2-8-27(29)28-9-4-5-11-30(28)32(31)20-24/h2-5,8-15,20,23,25-26H,1,6-7,16-19,21-22H2
InChIKeyDGPLHNHHMHIYSM-UHFFFAOYSA-N
XLogP8.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium
CID 58301048
5-(3-methoxypropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 70640373
4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid
CID 154068975
5-(2-methoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 59169045
5-[2-(2-methoxyethoxy)ethoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 58241645
2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine
CID 118226303
bis(2-bicyclo[2.2.1]hept-5-enylmethoxy)-diphenylsilane
CID 22983009
CID 22294495
CID 22294495
CID 168904100
CID 168904100
5-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)but-2-enoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 154203561
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
2-[5-(2-bicyclo[2.2.1]hept-5-enyl)pentoxymethyl]oxolane
CID 23555965

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene?
The IUPAC name of 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene (CID 100942086) is 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene.
What is the SMILES notation for 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene?
The canonical SMILES for 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene is C1=CC2CC1CC2COCCCCCOCc1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene?
The InChIKey is DGPLHNHHMHIYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O2/c1(7-17-34-22-26-19-23-12-14-25(26)18-23)6-16-33-21-24-13-15-31-29-10-3-2-8-27(29)28-9-4-5-11-30(28)32(31)20-24/h2-5,8-15,20,23,25-26H,1,6-7,16-19,21-22H2.
What are the key properties of 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene?
2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene has a molecular weight of 450.62 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bicyclo[2.2.1]hept-5-enylmethoxy)pentoxymethyl]triphenylene is sourced from PubChem (CID 100942086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).