dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate

C26H22O3 — CID 102414342

IUPACdinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C26H22O3/c1-17(18(2)27)26(28)29-25(23-15-7-11-19-9-3-5-13-21(19)23)24-16-8-12-20-10-4-6-14-22(20)24/h3-17,25H,1-2H3
InChIKeyQLLKANHIVDACMT-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.85
Rot. Bonds5

About dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate

dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate (PubChem CID 102414342) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namedinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate
PubChem CID102414342
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Namedinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C26H22O3/c1-17(18(2)27)26(28)29-25(23-15-7-11-19-9-3-5-13-21(19)23)24-16-8-12-20-10-4-6-14-22(20)24/h3-17,25H,1-2H3
InChIKeyQLLKANHIVDACMT-UHFFFAOYSA-N
XLogP5.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dinaphthalen-1-ylmethyl (2R)-2-phenoxypropanoate
CID 166440080
dinaphthalen-1-ylmethyl 2-triethylsilylpropanoate
CID 132510045
dinaphthalen-1-ylmethyl (2R)-2-(2-chlorophenyl)propanoate
CID 121278698
dinaphthalen-1-ylmethyl (2R)-2-[methyl(diphenyl)silyl]propanoate
CID 134958177
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate
CID 166440084
1-naphthalen-1-ylethyl carbamate
CID 14959373
propan-2-yl 2-amino-2-naphthalen-1-ylacetate
CID 139951095
dinaphthalen-1-ylmethyl (2R)-2-phenoxypentanoate
CID 166440086
dinaphthalen-1-ylmethyl (2S)-2-pyrrol-1-ylpentanoate
CID 118288318
dinaphthalen-1-ylmethyl (2R)-2-(4-tert-butylphenyl)-2-fluoropropanoate
CID 102204034
dinaphthalen-1-ylmethyl (2R)-2,3-diphenylpropanoate
CID 66739257

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate?
The IUPAC name of dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate (CID 102414342) is dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate.
What is the SMILES notation for dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate?
The canonical SMILES for dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate is CC(=O)C(C)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate?
The InChIKey is QLLKANHIVDACMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O3/c1-17(18(2)27)26(28)29-25(23-15-7-11-19-9-3-5-13-21(19)23)24-16-8-12-20-10-4-6-14-22(20)24/h3-17,25H,1-2H3.
What are the key properties of dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate?
dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate has a molecular weight of 382.46 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate is sourced from PubChem (CID 102414342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).