6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one

C13H18O2 — CID 71604594

IUPAC6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one
SMILESC/C=C(\C)c1ccc(CC(C)C)c(=O)o1
InChIInChI=1S/C13H18O2/c1-5-10(4)12-7-6-11(8-9(2)3)13(14)15-12/h5-7,9H,8H2,1-4H3/b10-5+
InChIKeyNRPDUWHDIVSXDI-BJMVGYQFSA-N
MW206.28 g/mol
LogP3.26
Rot. Bonds3

About 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one

6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one (PubChem CID 71604594) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one.

Molecular Properties

Compound Name6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one
PubChem CID71604594
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one
SMILESC/C=C(\C)c1ccc(CC(C)C)c(=O)o1
InChIInChI=1S/C13H18O2/c1-5-10(4)12-7-6-11(8-9(2)3)13(14)15-12/h5-7,9H,8H2,1-4H3/b10-5+
InChIKeyNRPDUWHDIVSXDI-BJMVGYQFSA-N
XLogP3.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one?
The IUPAC name of 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one (CID 71604594) is 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one.
What is the SMILES notation for 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one?
The canonical SMILES for 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one is C/C=C(\C)c1ccc(CC(C)C)c(=O)o1.
What is the InChIKey of 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one?
The InChIKey is NRPDUWHDIVSXDI-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-10(4)12-7-6-11(8-9(2)3)13(14)15-12/h5-7,9H,8H2,1-4H3/b10-5+.
What are the key properties of 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one?
6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one has a molecular weight of 206.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one is sourced from PubChem (CID 71604594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).