10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate

C28H45ClO4 — CID 91728971

IUPAC10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Cl)cc1C
InChIInChI=1S/C28H45ClO4/c1-3-4-5-6-7-8-11-14-17-22-32-27(30)18-15-12-9-10-13-16-19-28(31)33-26-21-20-25(29)23-24(26)2/h20-21,23H,3-19,22H2,1-2H3
InChIKeyLPLNLMYELMNBGC-UHFFFAOYSA-N
MW481.12 g/mol
LogP8.75
Rot. Bonds20

About 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate

10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate (PubChem CID 91728971) has the molecular formula C28H45ClO4 and a molecular weight of 481.12 g/mol. Its IUPAC name is 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate.

Molecular Properties

Compound Name10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
PubChem CID91728971
Molecular FormulaC28H45ClO4
Molecular Weight481.12 g/mol
Exact Mass480.30
IUPAC Name10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Cl)cc1C
InChIInChI=1S/C28H45ClO4/c1-3-4-5-6-7-8-11-14-17-22-32-27(30)18-15-12-9-10-13-16-19-28(31)33-26-21-20-25(29)23-24(26)2/h20-21,23H,3-19,22H2,1-2H3
InChIKeyLPLNLMYELMNBGC-UHFFFAOYSA-N
XLogP8.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.12
LogP ≤ 58.75
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-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543

Frequently Asked Questions

What is the IUPAC name of 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate?
The IUPAC name of 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate (CID 91728971) is 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate.
What is the SMILES notation for 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate?
The canonical SMILES for 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate is CCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Cl)cc1C.
What is the InChIKey of 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate?
The InChIKey is LPLNLMYELMNBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45ClO4/c1-3-4-5-6-7-8-11-14-17-22-32-27(30)18-15-12-9-10-13-16-19-28(31)33-26-21-20-25(29)23-24(26)2/h20-21,23H,3-19,22H2,1-2H3.
What are the key properties of 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate?
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate has a molecular weight of 481.12 g/mol, XLogP of 8.75, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate is sourced from PubChem (CID 91728971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).