1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate

C22H41ClO4 — CID 91729136

IUPAC1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C22H41ClO4/c1-20(2)19-27-22(25)16-12-8-4-3-7-11-15-21(24)26-18-14-10-6-5-9-13-17-23/h20H,3-19H2,1-2H3
InChIKeySZXZYYKOCPREHD-UHFFFAOYSA-N
MW405.02 g/mol
LogP6.43
Rot. Bonds19

About 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate

1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate (PubChem CID 91729136) has the molecular formula C22H41ClO4 and a molecular weight of 405.02 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
PubChem CID91729136
Molecular FormulaC22H41ClO4
Molecular Weight405.02 g/mol
Exact Mass404.27
IUPAC Name1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C22H41ClO4/c1-20(2)19-27-22(25)16-12-8-4-3-7-11-15-21(24)26-18-14-10-6-5-9-13-17-23/h20H,3-19H2,1-2H3
InChIKeySZXZYYKOCPREHD-UHFFFAOYSA-N
XLogP6.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.02
LogP ≤ 56.43
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-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
bis(4-chlorobutyl) hexanedioate
CID 21195037
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
CID 91706043
pentyl 5-chloropentanoate
CID 522389
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
2-methylpropyl 5-methoxypentanoate
CID 134561762

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate (CID 91729136) is 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate is CC(C)COC(=O)CCCCCCCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate?
The InChIKey is SZXZYYKOCPREHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClO4/c1-20(2)19-27-22(25)16-12-8-4-3-7-11-15-21(24)26-18-14-10-6-5-9-13-17-23/h20H,3-19H2,1-2H3.
What are the key properties of 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate?
1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate has a molecular weight of 405.02 g/mol, XLogP of 6.43, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91729136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).