2H-pyran-4-ylmethyl acetate

C8H10O3 — CID 67294170

IUPAC2H-pyran-4-ylmethyl acetate
SMILESCC(=O)OCC1=CCOC=C1
InChIInChI=1S/C8H10O3/c1-7(9)11-6-8-2-4-10-5-3-8/h2-4H,5-6H2,1H3
InChIKeyMMDHKTKVDYSCNS-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.02
Rot. Bonds2

About 2H-pyran-4-ylmethyl acetate

2H-pyran-4-ylmethyl acetate (PubChem CID 67294170) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2H-pyran-4-ylmethyl acetate.

Molecular Properties

Compound Name2H-pyran-4-ylmethyl acetate
PubChem CID67294170
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2H-pyran-4-ylmethyl acetate
SMILESCC(=O)OCC1=CCOC=C1
InChIInChI=1S/C8H10O3/c1-7(9)11-6-8-2-4-10-5-3-8/h2-4H,5-6H2,1H3
InChIKeyMMDHKTKVDYSCNS-UHFFFAOYSA-N
XLogP1.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-pyran-4-ylmethyl acetate?
The IUPAC name of 2H-pyran-4-ylmethyl acetate (CID 67294170) is 2H-pyran-4-ylmethyl acetate.
What is the SMILES notation for 2H-pyran-4-ylmethyl acetate?
The canonical SMILES for 2H-pyran-4-ylmethyl acetate is CC(=O)OCC1=CCOC=C1.
What is the InChIKey of 2H-pyran-4-ylmethyl acetate?
The InChIKey is MMDHKTKVDYSCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-7(9)11-6-8-2-4-10-5-3-8/h2-4H,5-6H2,1H3.
What are the key properties of 2H-pyran-4-ylmethyl acetate?
2H-pyran-4-ylmethyl acetate has a molecular weight of 154.16 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyran-4-ylmethyl acetate is sourced from PubChem (CID 67294170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).