[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate

C10H16Cl2O4 — CID 98104689

IUPAC[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate
SMILESC[C@H](CCOC(=O)[C@H](C)Cl)OC(=O)[C@H](C)Cl
InChIInChI=1S/C10H16Cl2O4/c1-6(16-10(14)8(3)12)4-5-15-9(13)7(2)11/h6-8H,4-5H2,1-3H3/t6-,7+,8+/m1/s1
InChIKeyZFYTYLWHTNILNP-CSMHCCOUSA-N
MW271.14 g/mol
LogP2.11
Rot. Bonds6

About [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate

[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate (PubChem CID 98104689) has the molecular formula C10H16Cl2O4 and a molecular weight of 271.14 g/mol. Its IUPAC name is [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate.

Molecular Properties

Compound Name[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate
PubChem CID98104689
Molecular FormulaC10H16Cl2O4
Molecular Weight271.14 g/mol
Exact Mass270.04
IUPAC Name[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate
SMILESC[C@H](CCOC(=O)[C@H](C)Cl)OC(=O)[C@H](C)Cl
InChIInChI=1S/C10H16Cl2O4/c1-6(16-10(14)8(3)12)4-5-15-9(13)7(2)11/h6-8H,4-5H2,1-3H3/t6-,7+,8+/m1/s1
InChIKeyZFYTYLWHTNILNP-CSMHCCOUSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.11
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

Diisopropyl chloromalonate
CID 7019536
Butane-1,3-diyl bis(chloroacetate)
CID 221433
Dibutyl 2-chloropropanedioate
CID 54223555
(2r,3s)-3-[(Chloroacetyl)oxy]butan-2-yl chloroacetate
CID 237510
3-(2-Chloroacetyl)oxybutan-2-yl 2-chloroacetate
CID 3707905
Butane-1,3-diyl bis(2-chloropropanoate)
CID 221398
3-Methoxybutyl 2-chloroacetate
CID 225816
2-Chloropropionic acid, 2-pentyl ester
CID 522902
Butanoic acid, 2-chloro, 1-methylpropyl ester
CID 527677
Diethyl 3,3'-selanediylbis(2-chloropropanoate)
CID 129747756
[(2R,3R)-3-(2-chloroacetyl)oxybutan-2-yl] 2-chloroacetate
CID 237511
4-(2-Chloroacetyl)oxypentan-2-yl 2-chloroacetate
CID 101975996

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate?
The IUPAC name of [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate (CID 98104689) is [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate.
What is the SMILES notation for [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate?
The canonical SMILES for [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate is C[C@H](CCOC(=O)[C@H](C)Cl)OC(=O)[C@H](C)Cl.
What is the InChIKey of [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate?
The InChIKey is ZFYTYLWHTNILNP-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H16Cl2O4/c1-6(16-10(14)8(3)12)4-5-15-9(13)7(2)11/h6-8H,4-5H2,1-3H3/t6-,7+,8+/m1/s1.
What are the key properties of [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate?
[(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate has a molecular weight of 271.14 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2S)-2-chloropropanoyl]oxybutyl] (2S)-2-chloropropanoate is sourced from PubChem (CID 98104689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).