ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate

C10H17ClO4 — CID 102062756

IUPACethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate
SMILESCCC[C@@H](Cl)[C@H](OC(C)=O)C(=O)OCC
InChIInChI=1S/C10H17ClO4/c1-4-6-8(11)9(15-7(3)12)10(13)14-5-2/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeySAFYRYJVVWVOHM-BDAKNGLRSA-N
MW236.69 g/mol
LogP1.89
Rot. Bonds6

About ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate

ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate (PubChem CID 102062756) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate
PubChem CID102062756
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Nameethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate
SMILESCCC[C@@H](Cl)[C@H](OC(C)=O)C(=O)OCC
InChIInChI=1S/C10H17ClO4/c1-4-6-8(11)9(15-7(3)12)10(13)14-5-2/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1
InChIKeySAFYRYJVVWVOHM-BDAKNGLRSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
diethyl 2-(1-chlorobutyl)propanedioate
CID 174722210
ethyl 2-acetyloxy-3-methyl-4-oxobutanoate
CID 54473881
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
chloroform;ethyl acetate
CID 173321498
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
1-aminobutyl acetate
CID 22643639
(313C)heptan-4-yl acetate
CID 117065532
ethyl acetate;tris(2-methylpentane)
CID 173095703
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate?
The IUPAC name of ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate (CID 102062756) is ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate.
What is the SMILES notation for ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate?
The canonical SMILES for ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate is CCC[C@@H](Cl)[C@H](OC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate?
The InChIKey is SAFYRYJVVWVOHM-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-4-6-8(11)9(15-7(3)12)10(13)14-5-2/h8-9H,4-6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate?
ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate has a molecular weight of 236.69 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate is sourced from PubChem (CID 102062756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).