1-chlorobutan-2-yl 2-hydroxyacetate

C6H11ClO3 — CID 174642743

IUPAC1-chlorobutan-2-yl 2-hydroxyacetate
SMILESCCC(CCl)OC(=O)CO
InChIInChI=1S/C6H11ClO3/c1-2-5(3-7)10-6(9)4-8/h5,8H,2-4H2,1H3
InChIKeyIPCPHVQYOUKMDD-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds4

About 1-chlorobutan-2-yl 2-hydroxyacetate

1-chlorobutan-2-yl 2-hydroxyacetate (PubChem CID 174642743) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 1-chlorobutan-2-yl 2-hydroxyacetate.

Molecular Properties

Compound Name1-chlorobutan-2-yl 2-hydroxyacetate
PubChem CID174642743
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name1-chlorobutan-2-yl 2-hydroxyacetate
SMILESCCC(CCl)OC(=O)CO
InChIInChI=1S/C6H11ClO3/c1-2-5(3-7)10-6(9)4-8/h5,8H,2-4H2,1H3
InChIKeyIPCPHVQYOUKMDD-UHFFFAOYSA-N
XLogP0.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chlorobutan-2-yl acetate
CID 12575174
(1-chloro-3-hydroxypropan-2-yl) dodecanoate
CID 71749760
[(2R)-1-chloro-3-cyanopropan-2-yl] butanoate
CID 101129195
[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate
CID 95858731
1-chloro-2-methoxybutane
CID 20783140
pentan-3-yl (3S)-3-hydroxypentanoate
CID 11116800
[3-hexanoyloxy-2-(2-hydroxyacetyl)oxypropyl] hexanoate
CID 87464373
1-hydroxybutan-2-yl docosanoate
CID 162164384
ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate
CID 141443052
6-hydroxyhexan-3-yl butanoate
CID 118892653
[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
CID 169434573
(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
CID 71314102

Frequently Asked Questions

What is the IUPAC name of 1-chlorobutan-2-yl 2-hydroxyacetate?
The IUPAC name of 1-chlorobutan-2-yl 2-hydroxyacetate (CID 174642743) is 1-chlorobutan-2-yl 2-hydroxyacetate.
What is the SMILES notation for 1-chlorobutan-2-yl 2-hydroxyacetate?
The canonical SMILES for 1-chlorobutan-2-yl 2-hydroxyacetate is CCC(CCl)OC(=O)CO.
What is the InChIKey of 1-chlorobutan-2-yl 2-hydroxyacetate?
The InChIKey is IPCPHVQYOUKMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-2-5(3-7)10-6(9)4-8/h5,8H,2-4H2,1H3.
What are the key properties of 1-chlorobutan-2-yl 2-hydroxyacetate?
1-chlorobutan-2-yl 2-hydroxyacetate has a molecular weight of 166.60 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutan-2-yl 2-hydroxyacetate is sourced from PubChem (CID 174642743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).