7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate

C16H20Cl2O4 — CID 91723246

IUPAC7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate
SMILESCCOC(=O)CCCCCC(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H20Cl2O4/c1-2-21-15(19)6-4-3-5-7-16(20)22-11-12-8-13(17)10-14(18)9-12/h8-10H,2-7,11H2,1H3
InChIKeyBVTKMPSULPSIOC-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.55
Rot. Bonds9

About 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate

7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate (PubChem CID 91723246) has the molecular formula C16H20Cl2O4 and a molecular weight of 347.24 g/mol. Its IUPAC name is 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate.

Molecular Properties

Compound Name7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate
PubChem CID91723246
Molecular FormulaC16H20Cl2O4
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Name7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate
SMILESCCOC(=O)CCCCCC(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H20Cl2O4/c1-2-21-15(19)6-4-3-5-7-16(20)22-11-12-8-13(17)10-14(18)9-12/h8-10H,2-7,11H2,1H3
InChIKeyBVTKMPSULPSIOC-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
CID 91735271
diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane
CID 144696114
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095
ethyl 20-chloro-20-oxoicosanoate
CID 177225860
ethyl 2-[(3,5-dichlorophenyl)methylamino]acetate
CID 60811234
ethyl 4-[(4-chlorophenyl)methoxy]butanoate
CID 71343720

Frequently Asked Questions

What is the IUPAC name of 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate?
The IUPAC name of 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate (CID 91723246) is 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate.
What is the SMILES notation for 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate?
The canonical SMILES for 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate is CCOC(=O)CCCCCC(=O)OCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate?
The InChIKey is BVTKMPSULPSIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O4/c1-2-21-15(19)6-4-3-5-7-16(20)22-11-12-8-13(17)10-14(18)9-12/h8-10H,2-7,11H2,1H3.
What are the key properties of 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate?
7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate has a molecular weight of 347.24 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate is sourced from PubChem (CID 91723246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).