4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid

C16H26O7 — CID 172853484

IUPAC4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid
SMILESO=C(O)CCCC1COC(CCCC(=O)O)C1CCCC(=O)O
InChIInChI=1S/C16H26O7/c17-14(18)7-1-4-11-10-23-13(6-3-9-16(21)22)12(11)5-2-8-15(19)20/h11-13H,1-10H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyYJQHRPAHZPWJNE-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.38
Rot. Bonds12

About 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid

4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid (PubChem CID 172853484) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid
PubChem CID172853484
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid
SMILESO=C(O)CCCC1COC(CCCC(=O)O)C1CCCC(=O)O
InChIInChI=1S/C16H26O7/c17-14(18)7-1-4-11-10-23-13(6-3-9-16(21)22)12(11)5-2-8-15(19)20/h11-13H,1-10H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyYJQHRPAHZPWJNE-UHFFFAOYSA-N
XLogP2.38
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid?
The IUPAC name of 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid (CID 172853484) is 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid.
What is the SMILES notation for 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid?
The canonical SMILES for 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid is O=C(O)CCCC1COC(CCCC(=O)O)C1CCCC(=O)O.
What is the InChIKey of 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid?
The InChIKey is YJQHRPAHZPWJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c17-14(18)7-1-4-11-10-23-13(6-3-9-16(21)22)12(11)5-2-8-15(19)20/h11-13H,1-10H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid?
4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.38, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(3-carboxypropyl)oxolan-3-yl]butanoic acid is sourced from PubChem (CID 172853484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).