1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate

C22H33ClO4 — CID 91715987

IUPAC1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C22H33ClO4/c1-2-3-17-26-21(24)14-8-6-4-5-7-9-15-22(25)27-18-16-19-12-10-11-13-20(19)23/h10-13H,2-9,14-18H2,1H3
InChIKeyTVWLTEBHPHOPQU-UHFFFAOYSA-N
MW396.96 g/mol
LogP5.89
Rot. Bonds15

About 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate

1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate (PubChem CID 91715987) has the molecular formula C22H33ClO4 and a molecular weight of 396.96 g/mol. Its IUPAC name is 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
PubChem CID91715987
Molecular FormulaC22H33ClO4
Molecular Weight396.96 g/mol
Exact Mass396.21
IUPAC Name1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C22H33ClO4/c1-2-3-17-26-21(24)14-8-6-4-5-7-9-15-22(25)27-18-16-19-12-10-11-13-20(19)23/h10-13H,2-9,14-18H2,1H3
InChIKeyTVWLTEBHPHOPQU-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.89
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

1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
pentyl 4-[[2-(2-chlorophenyl)acetyl]amino]butanoate
CID 141143852
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
dibutyl heptadecanedioate
CID 87117348
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate?
The IUPAC name of 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate (CID 91715987) is 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate?
The canonical SMILES for 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OCCc1ccccc1Cl.
What is the InChIKey of 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate?
The InChIKey is TVWLTEBHPHOPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClO4/c1-2-3-17-26-21(24)14-8-6-4-5-7-9-15-22(25)27-18-16-19-12-10-11-13-20(19)23/h10-13H,2-9,14-18H2,1H3.
What are the key properties of 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate?
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate has a molecular weight of 396.96 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate is sourced from PubChem (CID 91715987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).