(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one

C9H15ClO3 — CID 11506704

IUPAC(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
SMILESC[C@@H](OC1CCCCO1)C(=O)CCl
InChIInChI=1S/C9H15ClO3/c1-7(8(11)6-10)13-9-4-2-3-5-12-9/h7,9H,2-6H2,1H3/t7-,9?/m1/s1
InChIKeyGLXBESPTJANBLW-YOXFSPIKSA-N
MW206.67 g/mol
LogP1.73
Rot. Bonds4

About (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one

(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one (PubChem CID 11506704) has the molecular formula C9H15ClO3 and a molecular weight of 206.67 g/mol. Its IUPAC name is (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one.

Molecular Properties

Compound Name(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
PubChem CID11506704
Molecular FormulaC9H15ClO3
Molecular Weight206.67 g/mol
Exact Mass206.07
IUPAC Name(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
SMILESC[C@@H](OC1CCCCO1)C(=O)CCl
InChIInChI=1S/C9H15ClO3/c1-7(8(11)6-10)13-9-4-2-3-5-12-9/h7,9H,2-6H2,1H3/t7-,9?/m1/s1
InChIKeyGLXBESPTJANBLW-YOXFSPIKSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-2-yloxy)propanoic acid
CID 542280
3-(oxan-2-yloxy)butanoic acid
CID 14279636
(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid
CID 10823217
(2R)-1-morpholin-4-yl-2-[(2R)-oxan-2-yl]oxypropan-1-one
CID 92982714
2-[(2S)-5-chloropentan-2-yl]oxyoxane
CID 10750818
2-butan-2-yloxyoxane
CID 559028
1,1-dideuterio-2-(oxan-2-yloxy)propan-1-ol
CID 169284168
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
(2S,3S)-2-methyl-3-(oxan-2-yloxy)butane-1,4-diol
CID 54016843
(2S)-2-(oxan-2-yloxy)pentan-3-ol
CID 89265028
[(2R,3S)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 90284220

Frequently Asked Questions

What is the IUPAC name of (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one?
The IUPAC name of (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one (CID 11506704) is (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one.
What is the SMILES notation for (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one?
The canonical SMILES for (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one is C[C@@H](OC1CCCCO1)C(=O)CCl.
What is the InChIKey of (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one?
The InChIKey is GLXBESPTJANBLW-YOXFSPIKSA-N. The full InChI is InChI=1S/C9H15ClO3/c1-7(8(11)6-10)13-9-4-2-3-5-12-9/h7,9H,2-6H2,1H3/t7-,9?/m1/s1.
What are the key properties of (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one?
(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one has a molecular weight of 206.67 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one is sourced from PubChem (CID 11506704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).