3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid

C14H18O5 — CID 18944115

IUPAC3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CC1OCOC1CO
InChIInChI=1S/C14H18O5/c15-8-13-12(18-9-19-13)7-11-4-2-1-3-10(11)5-6-14(16)17/h1-4,12-13,15H,5-9H2,(H,16,17)
InChIKeyKTWWORCFEXGLKO-UHFFFAOYSA-N
MW266.29 g/mol
LogP0.98
Rot. Bonds6

About 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid

3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid (PubChem CID 18944115) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid
PubChem CID18944115
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CC1OCOC1CO
InChIInChI=1S/C14H18O5/c15-8-13-12(18-9-19-13)7-11-4-2-1-3-10(11)5-6-14(16)17/h1-4,12-13,15H,5-9H2,(H,16,17)
InChIKeyKTWWORCFEXGLKO-UHFFFAOYSA-N
XLogP0.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid (CID 18944115) is 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1CC1OCOC1CO.
What is the InChIKey of 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid?
The InChIKey is KTWWORCFEXGLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-8-13-12(18-9-19-13)7-11-4-2-1-3-10(11)5-6-14(16)17/h1-4,12-13,15H,5-9H2,(H,16,17).
What are the key properties of 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid?
3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid has a molecular weight of 266.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(hydroxymethyl)-1,3-dioxolan-4-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18944115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).