naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate

C18H18O2 — CID 59616103

IUPACnaphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C12CCC(CC1)C2
InChIInChI=1S/C18H18O2/c19-17(18-10-8-13(12-18)9-11-18)20-16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13H,8-12H2
InChIKeyQNXPMYSBLBWTAY-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.33
Rot. Bonds2

About naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate

naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 59616103) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID59616103
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Namenaphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C12CCC(CC1)C2
InChIInChI=1S/C18H18O2/c19-17(18-10-8-13(12-18)9-11-18)20-16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13H,8-12H2
InChIKeyQNXPMYSBLBWTAY-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate (CID 59616103) is naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate is O=C(Oc1cccc2ccccc12)C12CCC(CC1)C2.
What is the InChIKey of naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is QNXPMYSBLBWTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c19-17(18-10-8-13(12-18)9-11-18)20-16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13H,8-12H2.
What are the key properties of naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate?
naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 59616103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).