(5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate

C14H18O6 — CID 54187108

IUPAC(5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)c(OC(=O)CCC)co1
InChIInChI=1S/C14H18O6/c1-3-5-13(16)19-8-10-7-11(15)12(9-18-10)20-14(17)6-4-2/h7,9H,3-6,8H2,1-2H3
InChIKeyPFVNBWRVUHHDMR-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.19
Rot. Bonds7

About (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate

(5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate (PubChem CID 54187108) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate.

Molecular Properties

Compound Name(5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate
PubChem CID54187108
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)c(OC(=O)CCC)co1
InChIInChI=1S/C14H18O6/c1-3-5-13(16)19-8-10-7-11(15)12(9-18-10)20-14(17)6-4-2/h7,9H,3-6,8H2,1-2H3
InChIKeyPFVNBWRVUHHDMR-UHFFFAOYSA-N
XLogP2.19
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate?
The IUPAC name of (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate (CID 54187108) is (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate.
What is the SMILES notation for (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate?
The canonical SMILES for (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate is CCCC(=O)OCc1cc(=O)c(OC(=O)CCC)co1.
What is the InChIKey of (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate?
The InChIKey is PFVNBWRVUHHDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-5-13(16)19-8-10-7-11(15)12(9-18-10)20-14(17)6-4-2/h7,9H,3-6,8H2,1-2H3.
What are the key properties of (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate?
(5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate has a molecular weight of 282.29 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butanoyloxy-4-oxopyran-2-yl)methyl butanoate is sourced from PubChem (CID 54187108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).