6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate

C22H41ClO4 — CID 91713998

IUPAC6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C22H41ClO4/c1-2-3-4-14-19-26-21(24)16-11-12-17-22(25)27-20-15-10-8-6-5-7-9-13-18-23/h2-20H2,1H3
InChIKeyQJHMRCBMXRIYCD-UHFFFAOYSA-N
MW405.02 g/mol
LogP6.57
Rot. Bonds20

About 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate

6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate (PubChem CID 91713998) has the molecular formula C22H41ClO4 and a molecular weight of 405.02 g/mol. Its IUPAC name is 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate.

Molecular Properties

Compound Name6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
PubChem CID91713998
Molecular FormulaC22H41ClO4
Molecular Weight405.02 g/mol
Exact Mass404.27
IUPAC Name6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C22H41ClO4/c1-2-3-4-14-19-26-21(24)16-11-12-17-22(25)27-20-15-10-8-6-5-7-9-13-18-23/h2-20H2,1H3
InChIKeyQJHMRCBMXRIYCD-UHFFFAOYSA-N
XLogP6.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.02
LogP ≤ 56.57
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
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 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate?
The IUPAC name of 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate (CID 91713998) is 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate.
What is the SMILES notation for 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate?
The canonical SMILES for 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate is CCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCl.
What is the InChIKey of 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate?
The InChIKey is QJHMRCBMXRIYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClO4/c1-2-3-4-14-19-26-21(24)16-11-12-17-22(25)27-20-15-10-8-6-5-7-9-13-18-23/h2-20H2,1H3.
What are the key properties of 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate?
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate has a molecular weight of 405.02 g/mol, XLogP of 6.57, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate is sourced from PubChem (CID 91713998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).