2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate

C12H16O4 — CID 139668760

IUPAC2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate
SMILESO=C(CCCc1ccc(O)cc1)OCCO
InChIInChI=1S/C12H16O4/c13-8-9-16-12(15)3-1-2-10-4-6-11(14)7-5-10/h4-7,13-14H,1-3,8-9H2
InChIKeyPEPGWQQIZLVFLD-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.25
Rot. Bonds6

About 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate

2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate (PubChem CID 139668760) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate
PubChem CID139668760
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate
SMILESO=C(CCCc1ccc(O)cc1)OCCO
InChIInChI=1S/C12H16O4/c13-8-9-16-12(15)3-1-2-10-4-6-11(14)7-5-10/h4-7,13-14H,1-3,8-9H2
InChIKeyPEPGWQQIZLVFLD-UHFFFAOYSA-N
XLogP1.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate?
The IUPAC name of 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate (CID 139668760) is 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate?
The canonical SMILES for 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate is O=C(CCCc1ccc(O)cc1)OCCO.
What is the InChIKey of 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate?
The InChIKey is PEPGWQQIZLVFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-8-9-16-12(15)3-1-2-10-4-6-11(14)7-5-10/h4-7,13-14H,1-3,8-9H2.
What are the key properties of 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate?
2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate has a molecular weight of 224.26 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 139668760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).