3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate

C10H16Cl2O4 — CID 102279540

IUPAC3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate
SMILESCC(Cl)C(=O)OC(C)C(C)OC(=O)C(C)Cl
InChIInChI=1S/C10H16Cl2O4/c1-5(11)9(13)15-7(3)8(4)16-10(14)6(2)12/h5-8H,1-4H3
InChIKeyMNHPKQWYKZOJBO-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.10
Rot. Bonds5

About 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate

3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate (PubChem CID 102279540) has the molecular formula C10H16Cl2O4 and a molecular weight of 271.14 g/mol. Its IUPAC name is 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate.

Molecular Properties

Compound Name3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate
PubChem CID102279540
Molecular FormulaC10H16Cl2O4
Molecular Weight271.14 g/mol
Exact Mass270.04
IUPAC Name3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate
SMILESCC(Cl)C(=O)OC(C)C(C)OC(=O)C(C)Cl
InChIInChI=1S/C10H16Cl2O4/c1-5(11)9(13)15-7(3)8(4)16-10(14)6(2)12/h5-8H,1-4H3
InChIKeyMNHPKQWYKZOJBO-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate?
The IUPAC name of 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate (CID 102279540) is 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate.
What is the SMILES notation for 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate?
The canonical SMILES for 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate is CC(Cl)C(=O)OC(C)C(C)OC(=O)C(C)Cl.
What is the InChIKey of 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate?
The InChIKey is MNHPKQWYKZOJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl2O4/c1-5(11)9(13)15-7(3)8(4)16-10(14)6(2)12/h5-8H,1-4H3.
What are the key properties of 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate?
3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate has a molecular weight of 271.14 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate is sourced from PubChem (CID 102279540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).