4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid

C9H14O5 — CID 658628

IUPAC4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid
SMILESO=C(O)CCC(=O)OCC1CCCO1
InChIInChI=1S/C9H14O5/c10-8(11)3-4-9(12)14-6-7-2-1-5-13-7/h7H,1-6H2,(H,10,11)
InChIKeyCCUXJJLBGWMSRP-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.57
Rot. Bonds5

About 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid

4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid (PubChem CID 658628) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid
PubChem CID658628
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid
SMILESO=C(O)CCC(=O)OCC1CCCO1
InChIInChI=1S/C9H14O5/c10-8(11)3-4-9(12)14-6-7-2-1-5-13-7/h7H,1-6H2,(H,10,11)
InChIKeyCCUXJJLBGWMSRP-UHFFFAOYSA-N
XLogP0.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid?
The IUPAC name of 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid (CID 658628) is 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid is O=C(O)CCC(=O)OCC1CCCO1.
What is the InChIKey of 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid?
The InChIKey is CCUXJJLBGWMSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-8(11)3-4-9(12)14-6-7-2-1-5-13-7/h7H,1-6H2,(H,10,11).
What are the key properties of 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid?
4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(oxolan-2-ylmethoxy)butanoic acid is sourced from PubChem (CID 658628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).