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

C20H28Cl2O4 — CID 91729099

IUPAC10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H28Cl2O4/c1-2-13-25-19(23)9-7-5-3-4-6-8-10-20(24)26-15-16-14-17(21)11-12-18(16)22/h11-12,14H,2-10,13,15H2,1H3
InChIKeyZPTAYDLRSHEMES-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.11
Rot. Bonds13

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

10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate (PubChem CID 91729099) has the molecular formula C20H28Cl2O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
PubChem CID91729099
Molecular FormulaC20H28Cl2O4
Molecular Weight403.35 g/mol
Exact Mass402.14
IUPAC Name10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H28Cl2O4/c1-2-13-25-19(23)9-7-5-3-4-6-8-10-20(24)26-15-16-14-17(21)11-12-18(16)22/h11-12,14H,2-10,13,15H2,1H3
InChIKeyZPTAYDLRSHEMES-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.11
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

10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708376
1-O-[(2,5-dichlorophenyl)methyl] 10-O-(2-methylhexan-3-yl) decanedioate
CID 91729008
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092

Frequently Asked Questions

What is the IUPAC name of 10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate?
The IUPAC name of 10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate (CID 91729099) is 10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate?
The canonical SMILES for 10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)OCc1cc(Cl)ccc1Cl.
What is the InChIKey of 10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate?
The InChIKey is ZPTAYDLRSHEMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O4/c1-2-13-25-19(23)9-7-5-3-4-6-8-10-20(24)26-15-16-14-17(21)11-12-18(16)22/h11-12,14H,2-10,13,15H2,1H3.
What are the key properties of 10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate?
10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate has a molecular weight of 403.35 g/mol, XLogP of 6.11, 13 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-propyl decanedioate is sourced from PubChem (CID 91729099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).