6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate

C29H55ClO4 — CID 91714118

IUPAC6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C29H55ClO4/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-26-33-28(31)23-18-19-24-29(32)34-27-22-17-14-12-15-20-25-30/h2-27H2,1H3
InChIKeyCXSPMWHMFPVBNF-UHFFFAOYSA-N
MW503.21 g/mol
LogP9.30
Rot. Bonds27

About 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate

6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate (PubChem CID 91714118) has the molecular formula C29H55ClO4 and a molecular weight of 503.21 g/mol. Its IUPAC name is 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate.

Molecular Properties

Compound Name6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
PubChem CID91714118
Molecular FormulaC29H55ClO4
Molecular Weight503.21 g/mol
Exact Mass502.38
IUPAC Name6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C29H55ClO4/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-26-33-28(31)23-18-19-24-29(32)34-27-22-17-14-12-15-20-25-30/h2-27H2,1H3
InChIKeyCXSPMWHMFPVBNF-UHFFFAOYSA-N
XLogP9.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.21
LogP ≤ 59.30
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

10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
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 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate?
The IUPAC name of 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate (CID 91714118) is 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate.
What is the SMILES notation for 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate?
The canonical SMILES for 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate is CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate?
The InChIKey is CXSPMWHMFPVBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55ClO4/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-26-33-28(31)23-18-19-24-29(32)34-27-22-17-14-12-15-20-25-30/h2-27H2,1H3.
What are the key properties of 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate?
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate has a molecular weight of 503.21 g/mol, XLogP of 9.30, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate is sourced from PubChem (CID 91714118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).