2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid

C12H20N2O4 — CID 61327906

IUPAC2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid
SMILESCCCCC(CC)c1nnc(COCC(=O)O)o1
InChIInChI=1S/C12H20N2O4/c1-3-5-6-9(4-2)12-14-13-10(18-12)7-17-8-11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyNNFDGJPNORQLIQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.35
Rot. Bonds9

About 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid

2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid (PubChem CID 61327906) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid
PubChem CID61327906
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid
SMILESCCCCC(CC)c1nnc(COCC(=O)O)o1
InChIInChI=1S/C12H20N2O4/c1-3-5-6-9(4-2)12-14-13-10(18-12)7-17-8-11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyNNFDGJPNORQLIQ-UHFFFAOYSA-N
XLogP2.35
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid?
The IUPAC name of 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid (CID 61327906) is 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid.
What is the SMILES notation for 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid?
The canonical SMILES for 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid is CCCCC(CC)c1nnc(COCC(=O)O)o1.
What is the InChIKey of 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid?
The InChIKey is NNFDGJPNORQLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-5-6-9(4-2)12-14-13-10(18-12)7-17-8-11(15)16/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid?
2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid has a molecular weight of 256.30 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-heptan-3-yl-1,3,4-oxadiazol-2-yl)methoxy]acetic acid is sourced from PubChem (CID 61327906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).