5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate

C20H37ClO4 — CID 91708842

IUPAC5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(C)Cl
InChIInChI=1S/C20H37ClO4/c1-3-4-5-6-7-8-9-10-11-12-16-24-19(22)14-13-15-20(23)25-17-18(2)21/h18H,3-17H2,1-2H3
InChIKeyHEUWPJXEAJHKBG-UHFFFAOYSA-N
MW376.97 g/mol
LogP5.79
Rot. Bonds17

About 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate

5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate (PubChem CID 91708842) has the molecular formula C20H37ClO4 and a molecular weight of 376.97 g/mol. Its IUPAC name is 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate
PubChem CID91708842
Molecular FormulaC20H37ClO4
Molecular Weight376.97 g/mol
Exact Mass376.24
IUPAC Name5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(C)Cl
InChIInChI=1S/C20H37ClO4/c1-3-4-5-6-7-8-9-10-11-12-16-24-19(22)14-13-15-20(23)25-17-18(2)21/h18H,3-17H2,1-2H3
InChIKeyHEUWPJXEAJHKBG-UHFFFAOYSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 55.79
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'}

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Related Compounds

1-O-butyl 5-O-(2-chloropropyl) pentanedioate
CID 91708596
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-chlorohexyl hexadecanoate
CID 10992404
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate
CID 91702908
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate?
The IUPAC name of 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate (CID 91708842) is 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate.
What is the SMILES notation for 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate?
The canonical SMILES for 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCC(C)Cl.
What is the InChIKey of 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate?
The InChIKey is HEUWPJXEAJHKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClO4/c1-3-4-5-6-7-8-9-10-11-12-16-24-19(22)14-13-15-20(23)25-17-18(2)21/h18H,3-17H2,1-2H3.
What are the key properties of 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate?
5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate has a molecular weight of 376.97 g/mol, XLogP of 5.79, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-chloropropyl) 1-O-dodecyl pentanedioate is sourced from PubChem (CID 91708842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).