4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate

C17H23ClO4 — CID 91702491

IUPAC4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C17H23ClO4/c1-3-4-5-6-11-21-16(19)9-10-17(20)22-15-12-13(2)7-8-14(15)18/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyZBKODAUIOULRAU-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.46
Rot. Bonds9

About 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate

4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate (PubChem CID 91702491) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate.

Molecular Properties

Compound Name4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
PubChem CID91702491
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C17H23ClO4/c1-3-4-5-6-11-21-16(19)9-10-17(20)22-15-12-13(2)7-8-14(15)18/h7-8,12H,3-6,9-11H2,1-2H3
InChIKeyZBKODAUIOULRAU-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.46
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

4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
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
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
1-O-(2-chloro-5-methylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91706029

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate?
The IUPAC name of 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate (CID 91702491) is 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate.
What is the SMILES notation for 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate?
The canonical SMILES for 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate is CCCCCCOC(=O)CCC(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate?
The InChIKey is ZBKODAUIOULRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-3-4-5-6-11-21-16(19)9-10-17(20)22-15-12-13(2)7-8-14(15)18/h7-8,12H,3-6,9-11H2,1-2H3.
What are the key properties of 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate?
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate has a molecular weight of 326.82 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate is sourced from PubChem (CID 91702491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).