10-O-(3-chlorophenyl) 1-O-octyl decanedioate

C24H37ClO4 — CID 91729484

IUPAC10-O-(3-chlorophenyl) 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C24H37ClO4/c1-2-3-4-5-10-13-19-28-23(26)17-11-8-6-7-9-12-18-24(27)29-22-16-14-15-21(25)20-22/h14-16,20H,2-13,17-19H2,1H3
InChIKeyAUPBFYHUWSLFTP-UHFFFAOYSA-N
MW425.01 g/mol
LogP7.27
Rot. Bonds17

About 10-O-(3-chlorophenyl) 1-O-octyl decanedioate

10-O-(3-chlorophenyl) 1-O-octyl decanedioate (PubChem CID 91729484) has the molecular formula C24H37ClO4 and a molecular weight of 425.01 g/mol. Its IUPAC name is 10-O-(3-chlorophenyl) 1-O-octyl decanedioate.

Molecular Properties

Compound Name10-O-(3-chlorophenyl) 1-O-octyl decanedioate
PubChem CID91729484
Molecular FormulaC24H37ClO4
Molecular Weight425.01 g/mol
Exact Mass424.24
IUPAC Name10-O-(3-chlorophenyl) 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C24H37ClO4/c1-2-3-4-5-10-13-19-28-23(26)17-11-8-6-7-9-12-18-24(27)29-22-16-14-15-21(25)20-22/h14-16,20H,2-13,17-19H2,1H3
InChIKeyAUPBFYHUWSLFTP-UHFFFAOYSA-N
XLogP7.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.01
LogP ≤ 57.27
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-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699267
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
CID 91709359
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
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 10-O-(3-chlorophenyl) 1-O-octyl decanedioate?
The IUPAC name of 10-O-(3-chlorophenyl) 1-O-octyl decanedioate (CID 91729484) is 10-O-(3-chlorophenyl) 1-O-octyl decanedioate.
What is the SMILES notation for 10-O-(3-chlorophenyl) 1-O-octyl decanedioate?
The canonical SMILES for 10-O-(3-chlorophenyl) 1-O-octyl decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 10-O-(3-chlorophenyl) 1-O-octyl decanedioate?
The InChIKey is AUPBFYHUWSLFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClO4/c1-2-3-4-5-10-13-19-28-23(26)17-11-8-6-7-9-12-18-24(27)29-22-16-14-15-21(25)20-22/h14-16,20H,2-13,17-19H2,1H3.
What are the key properties of 10-O-(3-chlorophenyl) 1-O-octyl decanedioate?
10-O-(3-chlorophenyl) 1-O-octyl decanedioate has a molecular weight of 425.01 g/mol, XLogP of 7.27, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(3-chlorophenyl) 1-O-octyl decanedioate is sourced from PubChem (CID 91729484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).