diethyl 3-phenylmethoxypentanedioate

C16H22O5 — CID 73212048

IUPACdiethyl 3-phenylmethoxypentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C16H22O5/c1-3-19-15(17)10-14(11-16(18)20-4-2)21-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKeyALBFKVKDAPIKFS-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.48
Rot. Bonds9

About diethyl 3-phenylmethoxypentanedioate

diethyl 3-phenylmethoxypentanedioate (PubChem CID 73212048) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is diethyl 3-phenylmethoxypentanedioate.

Molecular Properties

Compound Namediethyl 3-phenylmethoxypentanedioate
PubChem CID73212048
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namediethyl 3-phenylmethoxypentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C16H22O5/c1-3-19-15(17)10-14(11-16(18)20-4-2)21-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKeyALBFKVKDAPIKFS-UHFFFAOYSA-N
XLogP2.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
methyl 4-bromo-3-phenylmethoxybutanoate
CID 23256163
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
ethyl 2-phenylacetate
CID 7590
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
benzyl 3,4-dimethylhexanoate
CID 123356915
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
diethyl (2S)-2-benzylbutanedioate
CID 24748926
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268

Frequently Asked Questions

What is the IUPAC name of diethyl 3-phenylmethoxypentanedioate?
The IUPAC name of diethyl 3-phenylmethoxypentanedioate (CID 73212048) is diethyl 3-phenylmethoxypentanedioate.
What is the SMILES notation for diethyl 3-phenylmethoxypentanedioate?
The canonical SMILES for diethyl 3-phenylmethoxypentanedioate is CCOC(=O)CC(CC(=O)OCC)OCc1ccccc1.
What is the InChIKey of diethyl 3-phenylmethoxypentanedioate?
The InChIKey is ALBFKVKDAPIKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-19-15(17)10-14(11-16(18)20-4-2)21-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3.
What are the key properties of diethyl 3-phenylmethoxypentanedioate?
diethyl 3-phenylmethoxypentanedioate has a molecular weight of 294.35 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-phenylmethoxypentanedioate is sourced from PubChem (CID 73212048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).