5-O-(8-chlorooctyl) 1-O-octyl pentanedioate

C21H39ClO4 — CID 91709216

IUPAC5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C21H39ClO4/c1-2-3-4-5-9-12-18-25-20(23)15-14-16-21(24)26-19-13-10-7-6-8-11-17-22/h2-19H2,1H3
InChIKeyZOQKMMLPIFBLKV-UHFFFAOYSA-N
MW390.99 g/mol
LogP6.18
Rot. Bonds19

About 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate

5-O-(8-chlorooctyl) 1-O-octyl pentanedioate (PubChem CID 91709216) has the molecular formula C21H39ClO4 and a molecular weight of 390.99 g/mol. Its IUPAC name is 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate.

Molecular Properties

Compound Name5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
PubChem CID91709216
Molecular FormulaC21H39ClO4
Molecular Weight390.99 g/mol
Exact Mass390.25
IUPAC Name5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C21H39ClO4/c1-2-3-4-5-9-12-18-25-20(23)15-14-16-21(24)26-19-13-10-7-6-8-11-17-22/h2-19H2,1H3
InChIKeyZOQKMMLPIFBLKV-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.99
LogP ≤ 56.18
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

6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
pentyl 5-chloropentanoate
CID 522389
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
3-chloropropyl tridecanoate
CID 162712802
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
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

Frequently Asked Questions

What is the IUPAC name of 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate?
The IUPAC name of 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate (CID 91709216) is 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate.
What is the SMILES notation for 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate?
The canonical SMILES for 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate is CCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate?
The InChIKey is ZOQKMMLPIFBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39ClO4/c1-2-3-4-5-9-12-18-25-20(23)15-14-16-21(24)26-19-13-10-7-6-8-11-17-22/h2-19H2,1H3.
What are the key properties of 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate?
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate has a molecular weight of 390.99 g/mol, XLogP of 6.18, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(8-chlorooctyl) 1-O-octyl pentanedioate is sourced from PubChem (CID 91709216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).