naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate

C19H16O3 — CID 172749706

IUPACnaphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESO=C(CC1CC2C=CC1C2=O)Oc1cccc2ccccc12
InChIInChI=1S/C19H16O3/c20-18(11-14-10-13-8-9-16(14)19(13)21)22-17-7-3-5-12-4-1-2-6-15(12)17/h1-9,13-14,16H,10-11H2
InChIKeyKEXWXEOPMNETHD-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.53
Rot. Bonds3

About naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate

naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 172749706) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID172749706
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Namenaphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESO=C(CC1CC2C=CC1C2=O)Oc1cccc2ccccc12
InChIInChI=1S/C19H16O3/c20-18(11-14-10-13-8-9-16(14)19(13)21)22-17-7-3-5-12-4-1-2-6-15(12)17/h1-9,13-14,16H,10-11H2
InChIKeyKEXWXEOPMNETHD-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.53
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

anthracen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172785469
naphthalen-1-yl 2-chloroacetate
CID 588968
dinaphthalen-1-yl dodecanedioate
CID 14512922
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
naphthalen-1-yl 2-methoxyacetate
CID 19894343
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
naphthalen-1-yl 2-(1-hydroxycyclopentyl)acetate
CID 91093262
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
2-(2-naphthalen-1-yloxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90074566
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
naphthalen-1-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886676
naphthalen-1-yl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012060

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 172749706) is naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate is O=C(CC1CC2C=CC1C2=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is KEXWXEOPMNETHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c20-18(11-14-10-13-8-9-16(14)19(13)21)22-17-7-3-5-12-4-1-2-6-15(12)17/h1-9,13-14,16H,10-11H2.
What are the key properties of naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate?
naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 292.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-(7-oxo-2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 172749706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).