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

C20H20O3 — CID 68584443

IUPAC[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(OCC2CC3C=CC2C3)c2ccccc12
InChIInChI=1S/C20H20O3/c1-13(21)23-20-9-8-19(17-4-2-3-5-18(17)20)22-12-16-11-14-6-7-15(16)10-14/h2-9,14-16H,10-12H2,1H3
InChIKeySLMCZLYATGMPJM-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.36
Rot. Bonds4

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

[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate (PubChem CID 68584443) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate
PubChem CID68584443
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(OCC2CC3C=CC2C3)c2ccccc12
InChIInChI=1S/C20H20O3/c1-13(21)23-20-9-8-19(17-4-2-3-5-18(17)20)22-12-16-11-14-6-7-15(16)10-14/h2-9,14-16H,10-12H2,1H3
InChIKeySLMCZLYATGMPJM-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)ethoxy]naphthalen-1-yl] acetate
CID 68583631
(4-acetyloxynaphthalen-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584030
(1S,4R,5R)-5-(phenoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 100999801
[4-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]phenyl] acetate
CID 68583813
2-bicyclo[2.2.1]hept-5-enylmethyl 9H-fluoren-9-ylmethyl carbonate
CID 126627659
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
CID 22237216
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
(4-formylnaphthalen-1-yl) acetate
CID 15584813
2-bicyclo[2.2.1]hept-5-enylmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 69299162
CID 168904100
CID 168904100
[2-(2-bicyclo[2.2.1]hept-5-enyl)anthracen-9-yl] acetate
CID 87723105

Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate?
The IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate (CID 68584443) is [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate?
The canonical SMILES for [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate is CC(=O)Oc1ccc(OCC2CC3C=CC2C3)c2ccccc12.
What is the InChIKey of [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate?
The InChIKey is SLMCZLYATGMPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-13(21)23-20-9-8-19(17-4-2-3-5-18(17)20)22-12-16-11-14-6-7-15(16)10-14/h2-9,14-16H,10-12H2,1H3.
What are the key properties of [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate?
[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate has a molecular weight of 308.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)naphthalen-1-yl] acetate is sourced from PubChem (CID 68584443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).