5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate

C19H26Cl2O4 — CID 91706197

IUPAC5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H26Cl2O4/c1-3-5-7-14(4-2)13-24-18(22)8-6-9-19(23)25-17-12-15(20)10-11-16(17)21/h10-12,14H,3-9,13H2,1-2H3
InChIKeyDLPZCSKXGMWDJX-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.83
Rot. Bonds11

About 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate

5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate (PubChem CID 91706197) has the molecular formula C19H26Cl2O4 and a molecular weight of 389.32 g/mol. Its IUPAC name is 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
PubChem CID91706197
Molecular FormulaC19H26Cl2O4
Molecular Weight389.32 g/mol
Exact Mass388.12
IUPAC Name5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H26Cl2O4/c1-3-5-7-14(4-2)13-24-18(22)8-6-9-19(23)25-17-12-15(20)10-11-16(17)21/h10-12,14H,3-9,13H2,1-2H3
InChIKeyDLPZCSKXGMWDJX-UHFFFAOYSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729193
[(2R)-2-ethylhexyl] 2-(2,4-dichlorophenoxy)acetate
CID 86308559
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 6-aminohexanoate
CID 61302097
2-ethylhexyl 4-methylpentanoate
CID 134988368
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate (CID 91706197) is 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate?
The InChIKey is DLPZCSKXGMWDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2O4/c1-3-5-7-14(4-2)13-24-18(22)8-6-9-19(23)25-17-12-15(20)10-11-16(17)21/h10-12,14H,3-9,13H2,1-2H3.
What are the key properties of 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate?
5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate has a molecular weight of 389.32 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91706197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).