naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C21H22O3 — CID 4861584

IUPACnaphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3cccc4ccccc34)(CC1=O)C2(C)C
InChIInChI=1S/C21H22O3/c1-19(2)20(3)11-12-21(19,13-17(20)22)18(23)24-16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,11-13H2,1-3H3
InChIKeyPSTIEVYDDSOXCL-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.53
Rot. Bonds2

About naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861584) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861584
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namenaphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)Oc3cccc4ccccc34)(CC1=O)C2(C)C
InChIInChI=1S/C21H22O3/c1-19(2)20(3)11-12-21(19,13-17(20)22)18(23)24-16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,11-13H2,1-3H3
InChIKeyPSTIEVYDDSOXCL-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 4861584) is naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)Oc3cccc4ccccc34)(CC1=O)C2(C)C.
What is the InChIKey of naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PSTIEVYDDSOXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-19(2)20(3)11-12-21(19,13-17(20)22)18(23)24-16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,11-13H2,1-3H3.
What are the key properties of naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).