[6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate

C13H18O4 — CID 71410671

IUPAC[6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
SMILESC=CC(C)CCC1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C13H18O4/c1-4-9(2)5-7-12-11(15)6-8-13(17-12)16-10(3)14/h4,6,8-9,12-13H,1,5,7H2,2-3H3
InChIKeySVGKTOICTGMIGS-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds5

About [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate

[6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate (PubChem CID 71410671) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate.

Molecular Properties

Compound Name[6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
PubChem CID71410671
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
SMILESC=CC(C)CCC1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C13H18O4/c1-4-9(2)5-7-12-11(15)6-8-13(17-12)16-10(3)14/h4,6,8-9,12-13H,1,5,7H2,2-3H3
InChIKeySVGKTOICTGMIGS-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate?
The IUPAC name of [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate (CID 71410671) is [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate.
What is the SMILES notation for [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate?
The canonical SMILES for [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate is C=CC(C)CCC1OC(OC(C)=O)C=CC1=O.
What is the InChIKey of [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate?
The InChIKey is SVGKTOICTGMIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-9(2)5-7-12-11(15)6-8-13(17-12)16-10(3)14/h4,6,8-9,12-13H,1,5,7H2,2-3H3.
What are the key properties of [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate?
[6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate has a molecular weight of 238.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate is sourced from PubChem (CID 71410671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).