2-(oxan-3-yl)acetic acid

C7H12O3 — CID 22965767

IUPAC2-(oxan-3-yl)acetic acid
SMILESO=C(O)CC1CCCOC1
InChIInChI=1S/C7H12O3/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)
InChIKeyFXLVHFGMKHRPIU-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.89
Rot. Bonds2

About 2-(oxan-3-yl)acetic acid

2-(oxan-3-yl)acetic acid (PubChem CID 22965767) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)acetic acid
PubChem CID22965767
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-(oxan-3-yl)acetic acid
SMILESO=C(O)CC1CCCOC1
InChIInChI=1S/C7H12O3/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)
InChIKeyFXLVHFGMKHRPIU-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-(oxan-3-yl)acetic acid (CID 22965767) is 2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-(oxan-3-yl)acetic acid is O=C(O)CC1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)acetic acid?
The InChIKey is FXLVHFGMKHRPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9).
What are the key properties of 2-(oxan-3-yl)acetic acid?
2-(oxan-3-yl)acetic acid has a molecular weight of 144.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 22965767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).