propyl 2-chloro-3-hydroxypentanoate

C8H15ClO3 — CID 23372234

IUPACpropyl 2-chloro-3-hydroxypentanoate
SMILESCCCOC(=O)C(Cl)C(O)CC
InChIInChI=1S/C8H15ClO3/c1-3-5-12-8(11)7(9)6(10)4-2/h6-7,10H,3-5H2,1-2H3
InChIKeySBCQBUPOZNDLNN-UHFFFAOYSA-N
MW194.66 g/mol
LogP1.32
Rot. Bonds5

About propyl 2-chloro-3-hydroxypentanoate

propyl 2-chloro-3-hydroxypentanoate (PubChem CID 23372234) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is propyl 2-chloro-3-hydroxypentanoate.

Molecular Properties

Compound Namepropyl 2-chloro-3-hydroxypentanoate
PubChem CID23372234
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Namepropyl 2-chloro-3-hydroxypentanoate
SMILESCCCOC(=O)C(Cl)C(O)CC
InChIInChI=1S/C8H15ClO3/c1-3-5-12-8(11)7(9)6(10)4-2/h6-7,10H,3-5H2,1-2H3
InChIKeySBCQBUPOZNDLNN-UHFFFAOYSA-N
XLogP1.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 51.32
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

propyl 2-chloro-3-methylbutanoate
CID 139690083
propyl (2S)-2-chloropropanoate
CID 40565872
CID 175808043
CID 175808043
propyl 3-hydroxy-2-nitropentanoate
CID 57314739
propyl (2S)-2-chloro-2-propoxyacetate
CID 91377901
dipentyl 2,3-dichlorobutanedioate
CID 87640918
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
propyl (2R)-2-methylbutanoate
CID 86306230
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl 2-chlorohexanoate
CID 141267998

Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-3-hydroxypentanoate?
The IUPAC name of propyl 2-chloro-3-hydroxypentanoate (CID 23372234) is propyl 2-chloro-3-hydroxypentanoate.
What is the SMILES notation for propyl 2-chloro-3-hydroxypentanoate?
The canonical SMILES for propyl 2-chloro-3-hydroxypentanoate is CCCOC(=O)C(Cl)C(O)CC.
What is the InChIKey of propyl 2-chloro-3-hydroxypentanoate?
The InChIKey is SBCQBUPOZNDLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-3-5-12-8(11)7(9)6(10)4-2/h6-7,10H,3-5H2,1-2H3.
What are the key properties of propyl 2-chloro-3-hydroxypentanoate?
propyl 2-chloro-3-hydroxypentanoate has a molecular weight of 194.66 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-3-hydroxypentanoate is sourced from PubChem (CID 23372234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).