3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid

C11H12O4 — CID 70327887

IUPAC3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid
SMILESO=C(O)CCC1OC(c2ccccc2)O1
InChIInChI=1S/C11H12O4/c12-9(13)6-7-10-14-11(15-10)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2,(H,12,13)
InChIKeyGRKGITZAUAKKCK-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.92
Rot. Bonds4

About 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid

3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid (PubChem CID 70327887) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid
PubChem CID70327887
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid
SMILESO=C(O)CCC1OC(c2ccccc2)O1
InChIInChI=1S/C11H12O4/c12-9(13)6-7-10-14-11(15-10)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2,(H,12,13)
InChIKeyGRKGITZAUAKKCK-UHFFFAOYSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R,2S)-2-phenylcyclopropyl]propanoic acid
CID 124603501
(4S,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 774799
[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727
2,4,5,6-tetraphenyl-1,3,5-dioxaphosphinane
CID 12520754
2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
CID 135891060
3-(3-phenyl-2,3-dihydro-1H-inden-1-yl)propanoic acid
CID 3055290
(4S)-4,5-dimethyl-2-phenyl-1,3-dioxolane
CID 68508640
[(2R,4R,5R)-5-[(2S,4R,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 34174718
3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 91467684
4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one
CID 134360383
1-phenyl-3-[(2R,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 13215527
1-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 11184316

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid?
The IUPAC name of 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid (CID 70327887) is 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid?
The canonical SMILES for 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid is O=C(O)CCC1OC(c2ccccc2)O1.
What is the InChIKey of 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid?
The InChIKey is GRKGITZAUAKKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-9(13)6-7-10-14-11(15-10)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2,(H,12,13).
What are the key properties of 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid?
3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-1,3-dioxetan-2-yl)propanoic acid is sourced from PubChem (CID 70327887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).