6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate

C21H31ClO4 — CID 91713504

IUPAC6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C21H31ClO4/c1-3-4-5-6-7-10-15-25-20(23)11-8-9-12-21(24)26-19-16-17(2)13-14-18(19)22/h13-14,16H,3-12,15H2,1-2H3
InChIKeyMOEIBISHZDFKLN-UHFFFAOYSA-N
MW382.93 g/mol
LogP6.02
Rot. Bonds13

About 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate

6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate (PubChem CID 91713504) has the molecular formula C21H31ClO4 and a molecular weight of 382.93 g/mol. Its IUPAC name is 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate.

Molecular Properties

Compound Name6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
PubChem CID91713504
Molecular FormulaC21H31ClO4
Molecular Weight382.93 g/mol
Exact Mass382.19
IUPAC Name6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C21H31ClO4/c1-3-4-5-6-7-10-15-25-20(23)11-8-9-12-21(24)26-19-16-17(2)13-14-18(19)22/h13-14,16H,3-12,15H2,1-2H3
InChIKeyMOEIBISHZDFKLN-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.93
LogP ≤ 56.02
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-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate?
The IUPAC name of 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate (CID 91713504) is 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate.
What is the SMILES notation for 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate?
The canonical SMILES for 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate is CCCCCCCCOC(=O)CCCCC(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate?
The InChIKey is MOEIBISHZDFKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO4/c1-3-4-5-6-7-10-15-25-20(23)11-8-9-12-21(24)26-19-16-17(2)13-14-18(19)22/h13-14,16H,3-12,15H2,1-2H3.
What are the key properties of 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate?
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate has a molecular weight of 382.93 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate is sourced from PubChem (CID 91713504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).