4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid

C15H24O9 — CID 763072

IUPAC4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid
SMILESO=C(O)CCCC1OC(CCCC(=O)O)OC(CCCC(=O)O)O1
InChIInChI=1S/C15H24O9/c16-10(17)4-1-7-13-22-14(8-2-5-11(18)19)24-15(23-13)9-3-6-12(20)21/h13-15H,1-9H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyJSIBAPWGMKZTGC-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.79
Rot. Bonds12

About 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid

4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid (PubChem CID 763072) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid
PubChem CID763072
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid
SMILESO=C(O)CCCC1OC(CCCC(=O)O)OC(CCCC(=O)O)O1
InChIInChI=1S/C15H24O9/c16-10(17)4-1-7-13-22-14(8-2-5-11(18)19)24-15(23-13)9-3-6-12(20)21/h13-15H,1-9H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyJSIBAPWGMKZTGC-UHFFFAOYSA-N
XLogP1.79
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid?
The IUPAC name of 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid (CID 763072) is 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid.
What is the SMILES notation for 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid?
The canonical SMILES for 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid is O=C(O)CCCC1OC(CCCC(=O)O)OC(CCCC(=O)O)O1.
What is the InChIKey of 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid?
The InChIKey is JSIBAPWGMKZTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O9/c16-10(17)4-1-7-13-22-14(8-2-5-11(18)19)24-15(23-13)9-3-6-12(20)21/h13-15H,1-9H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid?
4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid has a molecular weight of 348.35 g/mol, XLogP of 1.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(3-carboxypropyl)-1,3,5-trioxan-2-yl]butanoic acid is sourced from PubChem (CID 763072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).