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

C13H18O2 — CID 71604596

IUPAC6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one
SMILESC/C=C(\C)c1ccc(CCCC)c(=O)o1
InChIInChI=1S/C13H18O2/c1-4-6-7-11-8-9-12(10(3)5-2)15-13(11)14/h5,8-9H,4,6-7H2,1-3H3/b10-5+
InChIKeyHPIMXIONNKAVCT-BJMVGYQFSA-N
MW206.28 g/mol
LogP3.41
Rot. Bonds4

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

6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one (PubChem CID 71604596) 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-butylpyran-2-one.

Molecular Properties

Compound Name6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one
PubChem CID71604596
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one
SMILESC/C=C(\C)c1ccc(CCCC)c(=O)o1
InChIInChI=1S/C13H18O2/c1-4-6-7-11-8-9-12(10(3)5-2)15-13(11)14/h5,8-9H,4,6-7H2,1-3H3/b10-5+
InChIKeyHPIMXIONNKAVCT-BJMVGYQFSA-N
XLogP3.41
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one?
The IUPAC name of 6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one (CID 71604596) is 6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one.
What is the SMILES notation for 6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one?
The canonical SMILES for 6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one is C/C=C(\C)c1ccc(CCCC)c(=O)o1.
What is the InChIKey of 6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one?
The InChIKey is HPIMXIONNKAVCT-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-6-7-11-8-9-12(10(3)5-2)15-13(11)14/h5,8-9H,4,6-7H2,1-3H3/b10-5+.
What are the key properties of 6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one?
6-[(E)-but-2-en-2-yl]-3-butylpyran-2-one has a molecular weight of 206.28 g/mol, XLogP of 3.41, 4 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-butylpyran-2-one is sourced from PubChem (CID 71604596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).