6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one

C11H14O3 — CID 156581429

IUPAC6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one
SMILESCc1ccc(/C=C/CCCO)oc1=O
InChIInChI=1S/C11H14O3/c1-9-6-7-10(14-11(9)13)5-3-2-4-8-12/h3,5-7,12H,2,4,8H2,1H3/b5-3+
InChIKeyMSTFNDOWSKCNAO-HWKANZROSA-N
MW194.23 g/mol
LogP1.73
Rot. Bonds4

About 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one

6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one (PubChem CID 156581429) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one
PubChem CID156581429
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one
SMILESCc1ccc(/C=C/CCCO)oc1=O
InChIInChI=1S/C11H14O3/c1-9-6-7-10(14-11(9)13)5-3-2-4-8-12/h3,5-7,12H,2,4,8H2,1H3/b5-3+
InChIKeyMSTFNDOWSKCNAO-HWKANZROSA-N
XLogP1.73
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one?
The IUPAC name of 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one (CID 156581429) is 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one.
What is the SMILES notation for 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one?
The canonical SMILES for 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one is Cc1ccc(/C=C/CCCO)oc1=O.
What is the InChIKey of 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one?
The InChIKey is MSTFNDOWSKCNAO-HWKANZROSA-N. The full InChI is InChI=1S/C11H14O3/c1-9-6-7-10(14-11(9)13)5-3-2-4-8-12/h3,5-7,12H,2,4,8H2,1H3/b5-3+.
What are the key properties of 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one?
6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one is sourced from PubChem (CID 156581429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).