3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate

C9H12Cl2O7 — CID 57063468

IUPAC3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate
SMILESO=C(CCCl)OCOC(=O)OCOC(=O)CCCl
InChIInChI=1S/C9H12Cl2O7/c10-3-1-7(12)15-5-17-9(14)18-6-16-8(13)2-4-11/h1-6H2
InChIKeyLWSGVDNINRJLAU-UHFFFAOYSA-N
MW303.09 g/mol
LogP1.40
Rot. Bonds8

About 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate

3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate (PubChem CID 57063468) has the molecular formula C9H12Cl2O7 and a molecular weight of 303.09 g/mol. Its IUPAC name is 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate.

Molecular Properties

Compound Name3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate
PubChem CID57063468
Molecular FormulaC9H12Cl2O7
Molecular Weight303.09 g/mol
Exact Mass302.00
IUPAC Name3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate
SMILESO=C(CCCl)OCOC(=O)OCOC(=O)CCCl
InChIInChI=1S/C9H12Cl2O7/c10-3-1-7(12)15-5-17-9(14)18-6-16-8(13)2-4-11/h1-6H2
InChIKeyLWSGVDNINRJLAU-UHFFFAOYSA-N
XLogP1.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

phosphanyl 3-chloropropanoate
CID 174972338
5-hydroxypentyl 3-chloropropanoate
CID 101448120
chloromethoxycarbonyloxymethyl acetate
CID 54336470
hexyl 3-chloropropanoate
CID 522094
bis(methoxycarbonyloxymethyl) nonanedioate
CID 90912615
[(3R)-3-methoxybutyl] 3-chloropropanoate
CID 129359861
ethenyl 3-chloropropanoate
CID 13050129
bis(4-chlorobutyl) butanedioate
CID 87755662
methyl 3-chloropropanoate;sulfurous acid
CID 174657219
bis(4-chlorobutyl) hexanedioate
CID 21195037
5-(3-chloropropanoyloxy)-2-methylpent-2-enoic acid
CID 90742371
3-chloropropyl 3-hydroxypropanoate
CID 54357408

Frequently Asked Questions

What is the IUPAC name of 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate?
The IUPAC name of 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate (CID 57063468) is 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate.
What is the SMILES notation for 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate?
The canonical SMILES for 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate is O=C(CCCl)OCOC(=O)OCOC(=O)CCCl.
What is the InChIKey of 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate?
The InChIKey is LWSGVDNINRJLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O7/c10-3-1-7(12)15-5-17-9(14)18-6-16-8(13)2-4-11/h1-6H2.
What are the key properties of 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate?
3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate has a molecular weight of 303.09 g/mol, XLogP of 1.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropanoyloxymethoxycarbonyloxymethyl 3-chloropropanoate is sourced from PubChem (CID 57063468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).