10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate

C20H28Cl2O4 — CID 91729193

IUPAC10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H28Cl2O4/c1-15(2)14-25-19(23)9-7-5-3-4-6-8-10-20(24)26-18-13-16(21)11-12-17(18)22/h11-13,15H,3-10,14H2,1-2H3
InChIKeyGUEYLGLKJCKYGB-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.22
Rot. Bonds12

About 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate

10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate (PubChem CID 91729193) has the molecular formula C20H28Cl2O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
PubChem CID91729193
Molecular FormulaC20H28Cl2O4
Molecular Weight403.35 g/mol
Exact Mass402.14
IUPAC Name10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H28Cl2O4/c1-15(2)14-25-19(23)9-7-5-3-4-6-8-10-20(24)26-18-13-16(21)11-12-17(18)22/h11-13,15H,3-10,14H2,1-2H3
InChIKeyGUEYLGLKJCKYGB-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
CID 91709356
5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706197
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
CID 91715646
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91708848
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888

Frequently Asked Questions

What is the IUPAC name of 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate?
The IUPAC name of 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate (CID 91729193) is 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate is CC(C)COC(=O)CCCCCCCCC(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate?
The InChIKey is GUEYLGLKJCKYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O4/c1-15(2)14-25-19(23)9-7-5-3-4-6-8-10-20(24)26-18-13-16(21)11-12-17(18)22/h11-13,15H,3-10,14H2,1-2H3.
What are the key properties of 10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate?
10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate has a molecular weight of 403.35 g/mol, XLogP of 6.22, 12 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) 1-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91729193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).