diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate

C23H28O5 — CID 14374334

IUPACdiethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1cccc2ccccc12)(CC1CCCO1)C(=O)OCC
InChIInChI=1S/C23H28O5/c1-3-26-21(24)23(22(25)27-4-2,16-19-12-8-14-28-19)15-18-11-7-10-17-9-5-6-13-20(17)18/h5-7,9-11,13,19H,3-4,8,12,14-16H2,1-2H3
InChIKeyXGSMOSALSJBVLR-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.06
Rot. Bonds8

About diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate

diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate (PubChem CID 14374334) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate
PubChem CID14374334
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namediethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1cccc2ccccc12)(CC1CCCO1)C(=O)OCC
InChIInChI=1S/C23H28O5/c1-3-26-21(24)23(22(25)27-4-2,16-19-12-8-14-28-19)15-18-11-7-10-17-9-5-6-13-20(17)18/h5-7,9-11,13,19H,3-4,8,12,14-16H2,1-2H3
InChIKeyXGSMOSALSJBVLR-UHFFFAOYSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate (CID 14374334) is diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate is CCOC(=O)C(Cc1cccc2ccccc12)(CC1CCCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate?
The InChIKey is XGSMOSALSJBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-3-26-21(24)23(22(25)27-4-2,16-19-12-8-14-28-19)15-18-11-7-10-17-9-5-6-13-20(17)18/h5-7,9-11,13,19H,3-4,8,12,14-16H2,1-2H3.
What are the key properties of diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate?
diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate has a molecular weight of 384.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(naphthalen-1-ylmethyl)-2-(oxolan-2-ylmethyl)propanedioate is sourced from PubChem (CID 14374334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).