3-O-(2-chloropropyl) 1-O-hexyl propanedioate

C12H21ClO4 — CID 91703922

IUPAC3-O-(2-chloropropyl) 1-O-hexyl propanedioate
SMILESCCCCCCOC(=O)CC(=O)OCC(C)Cl
InChIInChI=1S/C12H21ClO4/c1-3-4-5-6-7-16-11(14)8-12(15)17-9-10(2)13/h10H,3-9H2,1-2H3
InChIKeyXHGYTOCDBVKYCB-UHFFFAOYSA-N
MW264.75 g/mol
LogP2.67
Rot. Bonds9

About 3-O-(2-chloropropyl) 1-O-hexyl propanedioate

3-O-(2-chloropropyl) 1-O-hexyl propanedioate (PubChem CID 91703922) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is 3-O-(2-chloropropyl) 1-O-hexyl propanedioate.

Molecular Properties

Compound Name3-O-(2-chloropropyl) 1-O-hexyl propanedioate
PubChem CID91703922
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Name3-O-(2-chloropropyl) 1-O-hexyl propanedioate
SMILESCCCCCCOC(=O)CC(=O)OCC(C)Cl
InChIInChI=1S/C12H21ClO4/c1-3-4-5-6-7-16-11(14)8-12(15)17-9-10(2)13/h10H,3-9H2,1-2H3
InChIKeyXHGYTOCDBVKYCB-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-chloropropyl) 1-O-hexyl propanedioate?
The IUPAC name of 3-O-(2-chloropropyl) 1-O-hexyl propanedioate (CID 91703922) is 3-O-(2-chloropropyl) 1-O-hexyl propanedioate.
What is the SMILES notation for 3-O-(2-chloropropyl) 1-O-hexyl propanedioate?
The canonical SMILES for 3-O-(2-chloropropyl) 1-O-hexyl propanedioate is CCCCCCOC(=O)CC(=O)OCC(C)Cl.
What is the InChIKey of 3-O-(2-chloropropyl) 1-O-hexyl propanedioate?
The InChIKey is XHGYTOCDBVKYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO4/c1-3-4-5-6-7-16-11(14)8-12(15)17-9-10(2)13/h10H,3-9H2,1-2H3.
What are the key properties of 3-O-(2-chloropropyl) 1-O-hexyl propanedioate?
3-O-(2-chloropropyl) 1-O-hexyl propanedioate has a molecular weight of 264.75 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-chloropropyl) 1-O-hexyl propanedioate is sourced from PubChem (CID 91703922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).