1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate

C21H30Cl2O4 — CID 91709359

IUPAC1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H30Cl2O4/c1-2-3-4-5-6-7-8-9-13-26-20(24)11-10-12-21(25)27-19-15-17(22)14-18(23)16-19/h14-16H,2-13H2,1H3
InChIKeyZPGMVNFJVRVPBM-UHFFFAOYSA-N
MW417.37 g/mol
LogP6.75
Rot. Bonds14

About 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate

1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate (PubChem CID 91709359) has the molecular formula C21H30Cl2O4 and a molecular weight of 417.37 g/mol. Its IUPAC name is 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
PubChem CID91709359
Molecular FormulaC21H30Cl2O4
Molecular Weight417.37 g/mol
Exact Mass416.15
IUPAC Name1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H30Cl2O4/c1-2-3-4-5-6-7-8-9-13-26-20(24)11-10-12-21(25)27-19-15-17(22)14-18(23)16-19/h14-16H,2-13H2,1H3
InChIKeyZPGMVNFJVRVPBM-UHFFFAOYSA-N
XLogP6.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 56.75
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

1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
CID 91701592
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
10-O-(3,5-difluorophenyl) 1-O-pentyl decanedioate
CID 91729268
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate?
The IUPAC name of 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate (CID 91709359) is 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate.
What is the SMILES notation for 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate?
The canonical SMILES for 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate is CCCCCCCCCCOC(=O)CCCC(=O)Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate?
The InChIKey is ZPGMVNFJVRVPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2O4/c1-2-3-4-5-6-7-8-9-13-26-20(24)11-10-12-21(25)27-19-15-17(22)14-18(23)16-19/h14-16H,2-13H2,1H3.
What are the key properties of 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate?
1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate has a molecular weight of 417.37 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate is sourced from PubChem (CID 91709359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).