4-(1,3,5-trioxan-2-yl)benzoic acid

C10H10O5 — CID 54533805

IUPAC4-(1,3,5-trioxan-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2OCOCO2)cc1
InChIInChI=1S/C10H10O5/c11-9(12)7-1-3-8(4-2-7)10-14-5-13-6-15-10/h1-4,10H,5-6H2,(H,11,12)
InChIKeyYYJVOOQQMLIRBT-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.36
Rot. Bonds2

About 4-(1,3,5-trioxan-2-yl)benzoic acid

4-(1,3,5-trioxan-2-yl)benzoic acid (PubChem CID 54533805) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 4-(1,3,5-trioxan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3,5-trioxan-2-yl)benzoic acid
PubChem CID54533805
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name4-(1,3,5-trioxan-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2OCOCO2)cc1
InChIInChI=1S/C10H10O5/c11-9(12)7-1-3-8(4-2-7)10-14-5-13-6-15-10/h1-4,10H,5-6H2,(H,11,12)
InChIKeyYYJVOOQQMLIRBT-UHFFFAOYSA-N
XLogP1.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-oxiran-2-yl]benzoic acid
CID 86313476
terephthalic acid
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[4-(1,3-dioxolan-2-yl)phenyl]-phenylmethanone
CID 24726701
4-morpholin-3-ylbenzoic acid
CID 83439810
4-(5-oxopyrrolidin-2-yl)benzoic acid
CID 126804612
4-(1,3-dioxetan-2-yl)phenol
CID 57167752
4-[(4S)-2-oxoimidazolidin-4-yl]benzoic acid
CID 131480890
4-[(3R)-2-oxooxolan-3-yl]benzoic acid
CID 86754139
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
4-(3,5-dioxopyrazolidin-4-yl)benzoic acid
CID 82392822

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,5-trioxan-2-yl)benzoic acid?
The IUPAC name of 4-(1,3,5-trioxan-2-yl)benzoic acid (CID 54533805) is 4-(1,3,5-trioxan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3,5-trioxan-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3,5-trioxan-2-yl)benzoic acid is O=C(O)c1ccc(C2OCOCO2)cc1.
What is the InChIKey of 4-(1,3,5-trioxan-2-yl)benzoic acid?
The InChIKey is YYJVOOQQMLIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c11-9(12)7-1-3-8(4-2-7)10-14-5-13-6-15-10/h1-4,10H,5-6H2,(H,11,12).
What are the key properties of 4-(1,3,5-trioxan-2-yl)benzoic acid?
4-(1,3,5-trioxan-2-yl)benzoic acid has a molecular weight of 210.18 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,5-trioxan-2-yl)benzoic acid is sourced from PubChem (CID 54533805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).