5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one

C10H14O3 — CID 156582657

IUPAC5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one
SMILESCc1oc(=O)ccc1CC[C@H](C)O
InChIInChI=1S/C10H14O3/c1-7(11)3-4-9-5-6-10(12)13-8(9)2/h5-7,11H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyDQYFPISGFALKKO-ZETCQYMHSA-N
MW182.22 g/mol
LogP1.26
Rot. Bonds3

About 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one

5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one (PubChem CID 156582657) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one
PubChem CID156582657
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one
SMILESCc1oc(=O)ccc1CC[C@H](C)O
InChIInChI=1S/C10H14O3/c1-7(11)3-4-9-5-6-10(12)13-8(9)2/h5-7,11H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyDQYFPISGFALKKO-ZETCQYMHSA-N
XLogP1.26
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one?
The IUPAC name of 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one (CID 156582657) is 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one.
What is the SMILES notation for 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one?
The canonical SMILES for 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one is Cc1oc(=O)ccc1CC[C@H](C)O.
What is the InChIKey of 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one?
The InChIKey is DQYFPISGFALKKO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)3-4-9-5-6-10(12)13-8(9)2/h5-7,11H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one?
5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-hydroxybutyl]-6-methylpyran-2-one is sourced from PubChem (CID 156582657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).