(4R)-4-(3-oxobutyl)-4H-pyran-3-one

C9H12O3 — CID 101032356

IUPAC(4R)-4-(3-oxobutyl)-4H-pyran-3-one
SMILESCC(=O)CC[C@@H]1C=COCC1=O
InChIInChI=1S/C9H12O3/c1-7(10)2-3-8-4-5-12-6-9(8)11/h4-5,8H,2-3,6H2,1H3/t8-/m1/s1
InChIKeyCZUTYPXRAJRYIP-MRVPVSSYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds3

About (4R)-4-(3-oxobutyl)-4H-pyran-3-one

(4R)-4-(3-oxobutyl)-4H-pyran-3-one (PubChem CID 101032356) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (4R)-4-(3-oxobutyl)-4H-pyran-3-one.

Molecular Properties

Compound Name(4R)-4-(3-oxobutyl)-4H-pyran-3-one
PubChem CID101032356
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(4R)-4-(3-oxobutyl)-4H-pyran-3-one
SMILESCC(=O)CC[C@@H]1C=COCC1=O
InChIInChI=1S/C9H12O3/c1-7(10)2-3-8-4-5-12-6-9(8)11/h4-5,8H,2-3,6H2,1H3/t8-/m1/s1
InChIKeyCZUTYPXRAJRYIP-MRVPVSSYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-oxobutyl)-4H-pyran-3-one?
The IUPAC name of (4R)-4-(3-oxobutyl)-4H-pyran-3-one (CID 101032356) is (4R)-4-(3-oxobutyl)-4H-pyran-3-one.
What is the SMILES notation for (4R)-4-(3-oxobutyl)-4H-pyran-3-one?
The canonical SMILES for (4R)-4-(3-oxobutyl)-4H-pyran-3-one is CC(=O)CC[C@@H]1C=COCC1=O.
What is the InChIKey of (4R)-4-(3-oxobutyl)-4H-pyran-3-one?
The InChIKey is CZUTYPXRAJRYIP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(10)2-3-8-4-5-12-6-9(8)11/h4-5,8H,2-3,6H2,1H3/t8-/m1/s1.
What are the key properties of (4R)-4-(3-oxobutyl)-4H-pyran-3-one?
(4R)-4-(3-oxobutyl)-4H-pyran-3-one has a molecular weight of 168.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-oxobutyl)-4H-pyran-3-one is sourced from PubChem (CID 101032356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).