[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate

C21H22O4 — CID 68583631

IUPAC[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(OCCOC2CC3C=CC2C3)c2ccccc12
InChIInChI=1S/C21H22O4/c1-14(22)25-20-9-8-19(17-4-2-3-5-18(17)20)23-10-11-24-21-13-15-6-7-16(21)12-15/h2-9,15-16,21H,10-13H2,1H3
InChIKeySXWLZQGOYSUGSY-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.13
Rot. Bonds6

About [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate

[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate (PubChem CID 68583631) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate
PubChem CID68583631
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(OCCOC2CC3C=CC2C3)c2ccccc12
InChIInChI=1S/C21H22O4/c1-14(22)25-20-9-8-19(17-4-2-3-5-18(17)20)23-10-11-24-21-13-15-6-7-16(21)12-15/h2-9,15-16,21H,10-13H2,1H3
InChIKeySXWLZQGOYSUGSY-UHFFFAOYSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate
CID 68584443
(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584030
[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)phenyl] acetate
CID 68583986
2-[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)naphthalen-1-yl]acetic acid
CID 68585279
5-propoxybicyclo[2.2.1]hept-2-ene
CID 22754180
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909
[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98162616
(4-formylnaphthalen-1-yl) acetate
CID 15584813
[2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate
CID 87723105
[4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate
CID 68583813
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate?
The IUPAC name of [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate (CID 68583631) is [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate is CC(=O)Oc1ccc(OCCOC2CC3C=CC2C3)c2ccccc12.
What is the InChIKey of [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate?
The InChIKey is SXWLZQGOYSUGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-14(22)25-20-9-8-19(17-4-2-3-5-18(17)20)23-10-11-24-21-13-15-6-7-16(21)12-15/h2-9,15-16,21H,10-13H2,1H3.
What are the key properties of [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate?
[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate has a molecular weight of 338.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate is sourced from PubChem (CID 68583631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).