10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate

C23H35ClO4 — CID 91729364

IUPAC10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C23H35ClO4/c1-3-4-5-12-17-27-22(25)13-10-8-6-7-9-11-14-23(26)28-21-18-19(2)15-16-20(21)24/h15-16,18H,3-14,17H2,1-2H3
InChIKeyBDXBIVTVGDBXCZ-UHFFFAOYSA-N
MW410.98 g/mol
LogP6.80
Rot. Bonds15

About 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate

10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate (PubChem CID 91729364) has the molecular formula C23H35ClO4 and a molecular weight of 410.98 g/mol. Its IUPAC name is 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate.

Molecular Properties

Compound Name10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
PubChem CID91729364
Molecular FormulaC23H35ClO4
Molecular Weight410.98 g/mol
Exact Mass410.22
IUPAC Name10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C23H35ClO4/c1-3-4-5-12-17-27-22(25)13-10-8-6-7-9-11-14-23(26)28-21-18-19(2)15-16-20(21)24/h15-16,18H,3-14,17H2,1-2H3
InChIKeyBDXBIVTVGDBXCZ-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.98
LogP ≤ 56.80
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

6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
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 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate?
The IUPAC name of 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate (CID 91729364) is 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate.
What is the SMILES notation for 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate?
The canonical SMILES for 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate is CCCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate?
The InChIKey is BDXBIVTVGDBXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClO4/c1-3-4-5-12-17-27-22(25)13-10-8-6-7-9-11-14-23(26)28-21-18-19(2)15-16-20(21)24/h15-16,18H,3-14,17H2,1-2H3.
What are the key properties of 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate?
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate has a molecular weight of 410.98 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate is sourced from PubChem (CID 91729364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).