10-O-(8-chlorooctyl) 1-O-decyl decanedioate

C28H53ClO4 — CID 91729595

IUPAC10-O-(8-chlorooctyl) 1-O-decyl decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C28H53ClO4/c1-2-3-4-5-6-10-15-20-25-32-27(30)22-17-12-7-8-13-18-23-28(31)33-26-21-16-11-9-14-19-24-29/h2-26H2,1H3
InChIKeyGVXZSSYNMYEMIS-UHFFFAOYSA-N
MW489.18 g/mol
LogP8.91
Rot. Bonds26

About 10-O-(8-chlorooctyl) 1-O-decyl decanedioate

10-O-(8-chlorooctyl) 1-O-decyl decanedioate (PubChem CID 91729595) has the molecular formula C28H53ClO4 and a molecular weight of 489.18 g/mol. Its IUPAC name is 10-O-(8-chlorooctyl) 1-O-decyl decanedioate.

Molecular Properties

Compound Name10-O-(8-chlorooctyl) 1-O-decyl decanedioate
PubChem CID91729595
Molecular FormulaC28H53ClO4
Molecular Weight489.18 g/mol
Exact Mass488.36
IUPAC Name10-O-(8-chlorooctyl) 1-O-decyl decanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C28H53ClO4/c1-2-3-4-5-6-10-15-20-25-32-27(30)22-17-12-7-8-13-18-23-28(31)33-26-21-16-11-9-14-19-24-29/h2-26H2,1H3
InChIKeyGVXZSSYNMYEMIS-UHFFFAOYSA-N
XLogP8.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.18
LogP ≤ 58.91
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
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
pentyl 5-chloropentanoate
CID 522389
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
3-chloropropyl tridecanoate
CID 162712802
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245

Frequently Asked Questions

What is the IUPAC name of 10-O-(8-chlorooctyl) 1-O-decyl decanedioate?
The IUPAC name of 10-O-(8-chlorooctyl) 1-O-decyl decanedioate (CID 91729595) is 10-O-(8-chlorooctyl) 1-O-decyl decanedioate.
What is the SMILES notation for 10-O-(8-chlorooctyl) 1-O-decyl decanedioate?
The canonical SMILES for 10-O-(8-chlorooctyl) 1-O-decyl decanedioate is CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 10-O-(8-chlorooctyl) 1-O-decyl decanedioate?
The InChIKey is GVXZSSYNMYEMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53ClO4/c1-2-3-4-5-6-10-15-20-25-32-27(30)22-17-12-7-8-13-18-23-28(31)33-26-21-16-11-9-14-19-24-29/h2-26H2,1H3.
What are the key properties of 10-O-(8-chlorooctyl) 1-O-decyl decanedioate?
10-O-(8-chlorooctyl) 1-O-decyl decanedioate has a molecular weight of 489.18 g/mol, XLogP of 8.91, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(8-chlorooctyl) 1-O-decyl decanedioate is sourced from PubChem (CID 91729595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).