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

C18H24Cl2O4 — CID 91712685

IUPAC7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
SMILESCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2O4/c1-2-3-7-12-23-17(21)8-5-4-6-9-18(22)24-14-10-11-15(19)16(20)13-14/h10-11,13H,2-9,12H2,1H3
InChIKeyUIHWCDDTOCKHQG-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.58
Rot. Bonds11

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

7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate (PubChem CID 91712685) has the molecular formula C18H24Cl2O4 and a molecular weight of 375.29 g/mol. Its IUPAC name is 7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate.

Molecular Properties

Compound Name7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
PubChem CID91712685
Molecular FormulaC18H24Cl2O4
Molecular Weight375.29 g/mol
Exact Mass374.11
IUPAC Name7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
SMILESCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2O4/c1-2-3-7-12-23-17(21)8-5-4-6-9-18(22)24-14-10-11-15(19)16(20)13-14/h10-11,13H,2-9,12H2,1H3
InChIKeyUIHWCDDTOCKHQG-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.58
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-propyl heptanedioate
CID 91712663
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484

Frequently Asked Questions

What is the IUPAC name of 7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate?
The IUPAC name of 7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate (CID 91712685) is 7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate.
What is the SMILES notation for 7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate?
The canonical SMILES for 7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate is CCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate?
The InChIKey is UIHWCDDTOCKHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O4/c1-2-3-7-12-23-17(21)8-5-4-6-9-18(22)24-14-10-11-15(19)16(20)13-14/h10-11,13H,2-9,12H2,1H3.
What are the key properties of 7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate?
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate has a molecular weight of 375.29 g/mol, XLogP of 5.58, 11 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-pentyl heptanedioate is sourced from PubChem (CID 91712685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).