7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate

C16H20Cl2O4 — CID 91712663

IUPAC7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
SMILESCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2O4/c1-2-10-21-15(19)6-4-3-5-7-16(20)22-12-8-9-13(17)14(18)11-12/h8-9,11H,2-7,10H2,1H3
InChIKeyGEGAXXHQGULGKI-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.80
Rot. Bonds9

About 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate

7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate (PubChem CID 91712663) has the molecular formula C16H20Cl2O4 and a molecular weight of 347.24 g/mol. Its IUPAC name is 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate.

Molecular Properties

Compound Name7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
PubChem CID91712663
Molecular FormulaC16H20Cl2O4
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Name7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
SMILESCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H20Cl2O4/c1-2-10-21-15(19)6-4-3-5-7-16(20)22-12-8-9-13(17)14(18)11-12/h8-9,11H,2-7,10H2,1H3
InChIKeyGEGAXXHQGULGKI-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.80
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

1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238

Frequently Asked Questions

What is the IUPAC name of 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate?
The IUPAC name of 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate (CID 91712663) is 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate.
What is the SMILES notation for 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate?
The canonical SMILES for 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate is CCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate?
The InChIKey is GEGAXXHQGULGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O4/c1-2-10-21-15(19)6-4-3-5-7-16(20)22-12-8-9-13(17)14(18)11-12/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate?
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate has a molecular weight of 347.24 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate is sourced from PubChem (CID 91712663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).