dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate

C17H16O4 — CID 132540327

IUPACdimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1cccc2ccccc12
InChIInChI=1S/C17H16O4/c1-20-15(18)17(16(19)21-2)10-14(17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,10H2,1-2H3
InChIKeyQWTCBUUKFKZVQZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.66
Rot. Bonds3

About dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate

dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate (PubChem CID 132540327) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
PubChem CID132540327
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namedimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1cccc2ccccc12
InChIInChI=1S/C17H16O4/c1-20-15(18)17(16(19)21-2)10-14(17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,10H2,1-2H3
InChIKeyQWTCBUUKFKZVQZ-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate (CID 132540327) is dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1c1cccc2ccccc12.
What is the InChIKey of dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate?
The InChIKey is QWTCBUUKFKZVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-15(18)17(16(19)21-2)10-14(17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,10H2,1-2H3.
What are the key properties of dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate?
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 132540327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).