methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate

C16H22O6 — CID 142715469

IUPACmethyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate
SMILESCOC(=O)CCOCc1ccc(COCCC(=O)OC)cc1
InChIInChI=1S/C16H22O6/c1-19-15(17)7-9-21-11-13-3-5-14(6-4-13)12-22-10-8-16(18)20-2/h3-6H,7-12H2,1-2H3
InChIKeySEDBTUPMCZUVAU-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.85
Rot. Bonds10

About methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate

methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate (PubChem CID 142715469) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate
PubChem CID142715469
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namemethyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate
SMILESCOC(=O)CCOCc1ccc(COCCC(=O)OC)cc1
InChIInChI=1S/C16H22O6/c1-19-15(17)7-9-21-11-13-3-5-14(6-4-13)12-22-10-8-16(18)20-2/h3-6H,7-12H2,1-2H3
InChIKeySEDBTUPMCZUVAU-UHFFFAOYSA-N
XLogP1.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-phenylmethoxyoctanoate
CID 562206
hydrazinyl 3-[(4-bromophenyl)methoxy]propanoate
CID 82826216
(4-acetamidophenyl) 3-[2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 137492102
(4-acetamidophenyl) 3-phenylmethoxypropanoate
CID 60546332
hydroxy-[4-(3-methoxy-3-oxopropyl)phenyl]-oxophosphanium
CID 69477397
methyl 3-(3-pyridin-4-ylpropoxy)propanoate
CID 29006354
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172894169
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
1-phenylmethoxyhexane-3,4-dione
CID 561127
methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate
CID 145491233
methyl 3-[3-(benzylamino)propoxy]propanoate
CID 106940927

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate?
The IUPAC name of methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate (CID 142715469) is methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate.
What is the SMILES notation for methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate?
The canonical SMILES for methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate is COC(=O)CCOCc1ccc(COCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate?
The InChIKey is SEDBTUPMCZUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-19-15(17)7-9-21-11-13-3-5-14(6-4-13)12-22-10-8-16(18)20-2/h3-6H,7-12H2,1-2H3.
What are the key properties of methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate?
methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate has a molecular weight of 310.35 g/mol, XLogP of 1.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate is sourced from PubChem (CID 142715469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).