4-(oxan-2-ylmethyl)-3-propylpyran-2-one

C14H20O3 — CID 67811654

IUPAC4-(oxan-2-ylmethyl)-3-propylpyran-2-one
SMILESCCCc1c(CC2CCCCO2)ccoc1=O
InChIInChI=1S/C14H20O3/c1-2-5-13-11(7-9-17-14(13)15)10-12-6-3-4-8-16-12/h7,9,12H,2-6,8,10H2,1H3
InChIKeyFCXWQOKZTPVXQK-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.70
Rot. Bonds4

About 4-(oxan-2-ylmethyl)-3-propylpyran-2-one

4-(oxan-2-ylmethyl)-3-propylpyran-2-one (PubChem CID 67811654) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(oxan-2-ylmethyl)-3-propylpyran-2-one.

Molecular Properties

Compound Name4-(oxan-2-ylmethyl)-3-propylpyran-2-one
PubChem CID67811654
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-(oxan-2-ylmethyl)-3-propylpyran-2-one
SMILESCCCc1c(CC2CCCCO2)ccoc1=O
InChIInChI=1S/C14H20O3/c1-2-5-13-11(7-9-17-14(13)15)10-12-6-3-4-8-16-12/h7,9,12H,2-6,8,10H2,1H3
InChIKeyFCXWQOKZTPVXQK-UHFFFAOYSA-N
XLogP2.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-ylmethyl)-3-propylpyran-2-one?
The IUPAC name of 4-(oxan-2-ylmethyl)-3-propylpyran-2-one (CID 67811654) is 4-(oxan-2-ylmethyl)-3-propylpyran-2-one.
What is the SMILES notation for 4-(oxan-2-ylmethyl)-3-propylpyran-2-one?
The canonical SMILES for 4-(oxan-2-ylmethyl)-3-propylpyran-2-one is CCCc1c(CC2CCCCO2)ccoc1=O.
What is the InChIKey of 4-(oxan-2-ylmethyl)-3-propylpyran-2-one?
The InChIKey is FCXWQOKZTPVXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-5-13-11(7-9-17-14(13)15)10-12-6-3-4-8-16-12/h7,9,12H,2-6,8,10H2,1H3.
What are the key properties of 4-(oxan-2-ylmethyl)-3-propylpyran-2-one?
4-(oxan-2-ylmethyl)-3-propylpyran-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-ylmethyl)-3-propylpyran-2-one is sourced from PubChem (CID 67811654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).