dimethyl 4-benzyl-2,2-dimethoxypentanedioate

C16H22O6 — CID 15097817

IUPACdimethyl 4-benzyl-2,2-dimethoxypentanedioate
SMILESCOC(=O)C(Cc1ccccc1)CC(OC)(OC)C(=O)OC
InChIInChI=1S/C16H22O6/c1-19-14(17)13(10-12-8-6-5-7-9-12)11-16(21-3,22-4)15(18)20-2/h5-9,13H,10-11H2,1-4H3
InChIKeyVKUHHFIHSPKJSU-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.57
Rot. Bonds8

About dimethyl 4-benzyl-2,2-dimethoxypentanedioate

dimethyl 4-benzyl-2,2-dimethoxypentanedioate (PubChem CID 15097817) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl 4-benzyl-2,2-dimethoxypentanedioate.

Molecular Properties

Compound Namedimethyl 4-benzyl-2,2-dimethoxypentanedioate
PubChem CID15097817
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namedimethyl 4-benzyl-2,2-dimethoxypentanedioate
SMILESCOC(=O)C(Cc1ccccc1)CC(OC)(OC)C(=O)OC
InChIInChI=1S/C16H22O6/c1-19-14(17)13(10-12-8-6-5-7-9-12)11-16(21-3,22-4)15(18)20-2/h5-9,13H,10-11H2,1-4H3
InChIKeyVKUHHFIHSPKJSU-UHFFFAOYSA-N
XLogP1.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 58307925
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CID 158294371
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CID 174427349
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CID 170551265
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
methyl 2-benzyl-3-(carbamothioylamino)propanoate
CID 166727769
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-benzyl-2,2-dimethoxypentanedioate?
The IUPAC name of dimethyl 4-benzyl-2,2-dimethoxypentanedioate (CID 15097817) is dimethyl 4-benzyl-2,2-dimethoxypentanedioate.
What is the SMILES notation for dimethyl 4-benzyl-2,2-dimethoxypentanedioate?
The canonical SMILES for dimethyl 4-benzyl-2,2-dimethoxypentanedioate is COC(=O)C(Cc1ccccc1)CC(OC)(OC)C(=O)OC.
What is the InChIKey of dimethyl 4-benzyl-2,2-dimethoxypentanedioate?
The InChIKey is VKUHHFIHSPKJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-19-14(17)13(10-12-8-6-5-7-9-12)11-16(21-3,22-4)15(18)20-2/h5-9,13H,10-11H2,1-4H3.
What are the key properties of dimethyl 4-benzyl-2,2-dimethoxypentanedioate?
dimethyl 4-benzyl-2,2-dimethoxypentanedioate has a molecular weight of 310.35 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-benzyl-2,2-dimethoxypentanedioate is sourced from PubChem (CID 15097817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).