6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one

C11H14O3 — CID 156581430

IUPAC6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one
SMILESCc1ccc(/C=C/C[C@H](C)O)oc1=O
InChIInChI=1S/C11H14O3/c1-8-6-7-10(14-11(8)13)5-3-4-9(2)12/h3,5-7,9,12H,4H2,1-2H3/b5-3+/t9-/m0/s1
InChIKeyKCGREIOHKFHTTO-SGRBOOSSSA-N
MW194.23 g/mol
LogP1.73
Rot. Bonds3

About 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one

6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one (PubChem CID 156581430) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one
PubChem CID156581430
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one
SMILESCc1ccc(/C=C/C[C@H](C)O)oc1=O
InChIInChI=1S/C11H14O3/c1-8-6-7-10(14-11(8)13)5-3-4-9(2)12/h3,5-7,9,12H,4H2,1-2H3/b5-3+/t9-/m0/s1
InChIKeyKCGREIOHKFHTTO-SGRBOOSSSA-N
XLogP1.73
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one?
The IUPAC name of 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one (CID 156581430) is 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one.
What is the SMILES notation for 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one?
The canonical SMILES for 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one is Cc1ccc(/C=C/C[C@H](C)O)oc1=O.
What is the InChIKey of 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one?
The InChIKey is KCGREIOHKFHTTO-SGRBOOSSSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-6-7-10(14-11(8)13)5-3-4-9(2)12/h3,5-7,9,12H,4H2,1-2H3/b5-3+/t9-/m0/s1.
What are the key properties of 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one?
6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,4S)-4-hydroxypent-1-enyl]-3-methylpyran-2-one is sourced from PubChem (CID 156581430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).