ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate

C14H18O5 — CID 134643845

IUPACethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CCC(=O)OC)ccc1CO
InChIInChI=1S/C14H18O5/c1-3-19-14(17)12-8-10(4-6-11(12)9-15)5-7-13(16)18-2/h4,6,8,15H,3,5,7,9H2,1-2H3
InChIKeyHIPLXMQDSNIWSA-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.46
Rot. Bonds6

About ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate

ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 134643845) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
PubChem CID134643845
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CCC(=O)OC)ccc1CO
InChIInChI=1S/C14H18O5/c1-3-19-14(17)12-8-10(4-6-11(12)9-15)5-7-13(16)18-2/h4,6,8,15H,3,5,7,9H2,1-2H3
InChIKeyHIPLXMQDSNIWSA-UHFFFAOYSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
CID 134642024
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 2,5-dibutylbenzoate
CID 166059942
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
CID 134642724
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate (CID 134643845) is ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate is CCOC(=O)c1cc(CCC(=O)OC)ccc1CO.
What is the InChIKey of ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is HIPLXMQDSNIWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-19-14(17)12-8-10(4-6-11(12)9-15)5-7-13(16)18-2/h4,6,8,15H,3,5,7,9H2,1-2H3.
What are the key properties of ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate?
ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 266.29 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134643845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).