7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate

C19H27ClO4 — CID 91717765

IUPAC7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
SMILESCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H27ClO4/c1-3-4-8-13-23-18(21)9-6-5-7-10-19(22)24-16-11-12-17(20)15(2)14-16/h11-12,14H,3-10,13H2,1-2H3
InChIKeyLEBJHBRWKTUVCY-UHFFFAOYSA-N
MW354.87 g/mol
LogP5.24
Rot. Bonds11

About 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate

7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate (PubChem CID 91717765) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate.

Molecular Properties

Compound Name7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
PubChem CID91717765
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
SMILESCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C19H27ClO4/c1-3-4-8-13-23-18(21)9-6-5-7-10-19(22)24-16-11-12-17(20)15(2)14-16/h11-12,14H,3-10,13H2,1-2H3
InChIKeyLEBJHBRWKTUVCY-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.87
LogP ≤ 55.24
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-undecyl heptanedioate
CID 91717787
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
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
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
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663

Frequently Asked Questions

What is the IUPAC name of 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate?
The IUPAC name of 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate (CID 91717765) is 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate.
What is the SMILES notation for 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate?
The canonical SMILES for 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate is CCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate?
The InChIKey is LEBJHBRWKTUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-3-4-8-13-23-18(21)9-6-5-7-10-19(22)24-16-11-12-17(20)15(2)14-16/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate?
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate has a molecular weight of 354.87 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate is sourced from PubChem (CID 91717765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).