10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate

C25H38Cl2O4 — CID 91728994

IUPAC10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C25H38Cl2O4/c1-2-3-4-5-10-13-18-30-24(28)14-11-8-6-7-9-12-15-25(29)31-20-21-19-22(26)16-17-23(21)27/h16-17,19H,2-15,18,20H2,1H3
InChIKeyQLADXKQVEFMDNV-UHFFFAOYSA-N
MW473.48 g/mol
LogP8.06
Rot. Bonds18

About 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate

10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate (PubChem CID 91728994) has the molecular formula C25H38Cl2O4 and a molecular weight of 473.48 g/mol. Its IUPAC name is 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate.

Molecular Properties

Compound Name10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
PubChem CID91728994
Molecular FormulaC25H38Cl2O4
Molecular Weight473.48 g/mol
Exact Mass472.21
IUPAC Name10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C25H38Cl2O4/c1-2-3-4-5-10-13-18-30-24(28)14-11-8-6-7-9-12-15-25(29)31-20-21-19-22(26)16-17-23(21)27/h16-17,19H,2-15,18,20H2,1H3
InChIKeyQLADXKQVEFMDNV-UHFFFAOYSA-N
XLogP8.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708376
10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
CID 91729099
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151
1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91707128
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238

Frequently Asked Questions

What is the IUPAC name of 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate?
The IUPAC name of 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate (CID 91728994) is 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate.
What is the SMILES notation for 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate?
The canonical SMILES for 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl.
What is the InChIKey of 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate?
The InChIKey is QLADXKQVEFMDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38Cl2O4/c1-2-3-4-5-10-13-18-30-24(28)14-11-8-6-7-9-12-15-25(29)31-20-21-19-22(26)16-17-23(21)27/h16-17,19H,2-15,18,20H2,1H3.
What are the key properties of 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate?
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate has a molecular weight of 473.48 g/mol, XLogP of 8.06, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate is sourced from PubChem (CID 91728994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).