methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate

C14H18O4 — CID 594175

IUPACmethyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CCC(=O)OC)c1
InChIInChI=1S/C14H18O4/c1-17-13(15)8-6-11-4-3-5-12(10-11)7-9-14(16)18-2/h3-5,10H,6-9H2,1-2H3
InChIKeyYMDVKWXRQUDFSH-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.90
Rot. Bonds6

About methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate

methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate (PubChem CID 594175) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate
PubChem CID594175
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CCC(=O)OC)c1
InChIInChI=1S/C14H18O4/c1-17-13(15)8-6-11-4-3-5-12(10-11)7-9-14(16)18-2/h3-5,10H,6-9H2,1-2H3
InChIKeyYMDVKWXRQUDFSH-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate (CID 594175) is methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate is COC(=O)CCc1cccc(CCC(=O)OC)c1.
What is the InChIKey of methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate?
The InChIKey is YMDVKWXRQUDFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-13(15)8-6-11-4-3-5-12(10-11)7-9-14(16)18-2/h3-5,10H,6-9H2,1-2H3.
What are the key properties of methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate?
methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate has a molecular weight of 250.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-methoxy-3-oxopropyl)phenyl]propanoate is sourced from PubChem (CID 594175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).