(3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one

C9H16O3 — CID 163445267

IUPAC(3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one
SMILESCC(=O)[C@H](O)CC1CCOCC1
InChIInChI=1S/C9H16O3/c1-7(10)9(11)6-8-2-4-12-5-3-8/h8-9,11H,2-6H2,1H3/t9-/m1/s1
InChIKeyBBYVDMMJZFJRPD-SECBINFHSA-N
MW172.22 g/mol
LogP0.75
Rot. Bonds3

About (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one

(3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one (PubChem CID 163445267) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one
PubChem CID163445267
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one
SMILESCC(=O)[C@H](O)CC1CCOCC1
InChIInChI=1S/C9H16O3/c1-7(10)9(11)6-8-2-4-12-5-3-8/h8-9,11H,2-6H2,1H3/t9-/m1/s1
InChIKeyBBYVDMMJZFJRPD-SECBINFHSA-N
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one?
The IUPAC name of (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one (CID 163445267) is (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one is CC(=O)[C@H](O)CC1CCOCC1.
What is the InChIKey of (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one?
The InChIKey is BBYVDMMJZFJRPD-SECBINFHSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(10)9(11)6-8-2-4-12-5-3-8/h8-9,11H,2-6H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one?
(3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 163445267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).