6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate

C18H25ClO4 — CID 91713910

IUPAC6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
SMILESCCCCCOC(=O)CCCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C18H25ClO4/c1-3-4-7-12-22-17(20)8-5-6-9-18(21)23-15-10-11-16(19)14(2)13-15/h10-11,13H,3-9,12H2,1-2H3
InChIKeyFSQMPTXARNGFHS-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.85
Rot. Bonds10

About 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate

6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate (PubChem CID 91713910) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate.

Molecular Properties

Compound Name6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
PubChem CID91713910
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Name6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
SMILESCCCCCOC(=O)CCCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C18H25ClO4/c1-3-4-7-12-22-17(20)8-5-6-9-18(21)23-15-10-11-16(19)14(2)13-15/h10-11,13H,3-9,12H2,1-2H3
InChIKeyFSQMPTXARNGFHS-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.85
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

7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate?
The IUPAC name of 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate (CID 91713910) is 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate.
What is the SMILES notation for 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate?
The canonical SMILES for 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate is CCCCCOC(=O)CCCCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate?
The InChIKey is FSQMPTXARNGFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-3-4-7-12-22-17(20)8-5-6-9-18(21)23-15-10-11-16(19)14(2)13-15/h10-11,13H,3-9,12H2,1-2H3.
What are the key properties of 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate?
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate has a molecular weight of 340.85 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate is sourced from PubChem (CID 91713910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).