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

C25H39ClO4 — CID 91729529

IUPAC10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C25H39ClO4/c1-2-3-4-5-8-11-14-20-29-24(27)18-12-9-6-7-10-13-19-25(28)30-23-17-15-16-22(26)21-23/h15-17,21H,2-14,18-20H2,1H3
InChIKeySXUIFQKXMNSWBB-UHFFFAOYSA-N
MW439.04 g/mol
LogP7.66
Rot. Bonds18

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

10-O-(3-chlorophenyl) 1-O-nonyl decanedioate (PubChem CID 91729529) has the molecular formula C25H39ClO4 and a molecular weight of 439.04 g/mol. Its IUPAC name is 10-O-(3-chlorophenyl) 1-O-nonyl decanedioate.

Molecular Properties

Compound Name10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
PubChem CID91729529
Molecular FormulaC25H39ClO4
Molecular Weight439.04 g/mol
Exact Mass438.25
IUPAC Name10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C25H39ClO4/c1-2-3-4-5-8-11-14-20-29-24(27)18-12-9-6-7-10-13-19-25(28)30-23-17-15-16-22(26)21-23/h15-17,21H,2-14,18-20H2,1H3
InChIKeySXUIFQKXMNSWBB-UHFFFAOYSA-N
XLogP7.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 57.66
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-octyl decanedioate
CID 91729484
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
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
1-O-decyl 5-O-(3,5-dichlorophenyl) pentanedioate
CID 91709359
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-nonyl decanedioate?
The IUPAC name of 10-O-(3-chlorophenyl) 1-O-nonyl decanedioate (CID 91729529) is 10-O-(3-chlorophenyl) 1-O-nonyl decanedioate.
What is the SMILES notation for 10-O-(3-chlorophenyl) 1-O-nonyl decanedioate?
The canonical SMILES for 10-O-(3-chlorophenyl) 1-O-nonyl decanedioate is CCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 10-O-(3-chlorophenyl) 1-O-nonyl decanedioate?
The InChIKey is SXUIFQKXMNSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClO4/c1-2-3-4-5-8-11-14-20-29-24(27)18-12-9-6-7-10-13-19-25(28)30-23-17-15-16-22(26)21-23/h15-17,21H,2-14,18-20H2,1H3.
What are the key properties of 10-O-(3-chlorophenyl) 1-O-nonyl decanedioate?
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate has a molecular weight of 439.04 g/mol, XLogP of 7.66, 18 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-nonyl decanedioate is sourced from PubChem (CID 91729529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).