dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate

C15H18O6 — CID 132581171

IUPACdimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC=O)c1ccc(OC)cc1
InChIInChI=1S/C15H18O6/c1-19-11-6-4-10(5-7-11)12(8-9-16)13(14(17)20-2)15(18)21-3/h4-7,9,12-13H,8H2,1-3H3
InChIKeyPTMOWJYEWQZZHX-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.33
Rot. Bonds7

About dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate

dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate (PubChem CID 132581171) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate
PubChem CID132581171
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namedimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC=O)c1ccc(OC)cc1
InChIInChI=1S/C15H18O6/c1-19-11-6-4-10(5-7-11)12(8-9-16)13(14(17)20-2)15(18)21-3/h4-7,9,12-13H,8H2,1-3H3
InChIKeyPTMOWJYEWQZZHX-UHFFFAOYSA-N
XLogP1.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
CID 88961149
CID 88961149
methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
CID 135055623
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
dimethyl 2-[1-(4-methoxyphenyl)-1,4-dioxopentan-3-yl]propanedioate
CID 122393832
dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
N-[1-(4-methoxyphenyl)ethyl]formamide
CID 3115584
methyl 2-[1-(2-methoxy-2-oxoethyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopropyl]sulfanylacetate
CID 10248711
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate (CID 132581171) is dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate is COC(=O)C(C(=O)OC)C(CC=O)c1ccc(OC)cc1.
What is the InChIKey of dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate?
The InChIKey is PTMOWJYEWQZZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-19-11-6-4-10(5-7-11)12(8-9-16)13(14(17)20-2)15(18)21-3/h4-7,9,12-13H,8H2,1-3H3.
What are the key properties of dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate?
dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate has a molecular weight of 294.30 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-methoxyphenyl)-3-oxopropyl]propanedioate is sourced from PubChem (CID 132581171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).