1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate

C14H16O5 — CID 139293115

IUPAC1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
SMILESCOC(=O)C(=O)OCCC(=O)CCc1ccccc1
InChIInChI=1S/C14H16O5/c1-18-13(16)14(17)19-10-9-12(15)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyUTMXLSCLRJECKZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.29
Rot. Bonds6

About 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate

1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate (PubChem CID 139293115) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
PubChem CID139293115
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
SMILESCOC(=O)C(=O)OCCC(=O)CCc1ccccc1
InChIInChI=1S/C14H16O5/c1-18-13(16)14(17)19-10-9-12(15)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyUTMXLSCLRJECKZ-UHFFFAOYSA-N
XLogP1.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
(3-oxo-7-phenylheptyl) acetate
CID 175000203
1-butoxy-5-phenylpentan-3-one
CID 115002097
methyl 5-oxo-2,7-diphenylheptanoate
CID 177492008
methanamine;1-phenylpentan-3-one
CID 167492251
N-(2-methoxyethoxy)-3-phenylpropanamide
CID 79676400
methyl (E)-3-methyl-2,5-diphenylpent-2-enoate
CID 135070973
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate?
The IUPAC name of 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate (CID 139293115) is 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate.
What is the SMILES notation for 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate?
The canonical SMILES for 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate is COC(=O)C(=O)OCCC(=O)CCc1ccccc1.
What is the InChIKey of 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate?
The InChIKey is UTMXLSCLRJECKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-13(16)14(17)19-10-9-12(15)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate?
1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate has a molecular weight of 264.28 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate is sourced from PubChem (CID 139293115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).