1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate

C16H20Cl2O4 — CID 91708708

IUPAC1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C16H20Cl2O4/c1-4-10-21-14(19)16(5-2,6-3)15(20)22-13-11(17)8-7-9-12(13)18/h7-9H,4-6,10H2,1-3H3
InChIKeyTWCHTTUDOXYXLC-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.66
Rot. Bonds7

About 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate

1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate (PubChem CID 91708708) has the molecular formula C16H20Cl2O4 and a molecular weight of 347.24 g/mol. Its IUPAC name is 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate
PubChem CID91708708
Molecular FormulaC16H20Cl2O4
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Name1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C16H20Cl2O4/c1-4-10-21-14(19)16(5-2,6-3)15(20)22-13-11(17)8-7-9-12(13)18/h7-9H,4-6,10H2,1-3H3
InChIKeyTWCHTTUDOXYXLC-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate (CID 91708708) is 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate is CCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate?
The InChIKey is TWCHTTUDOXYXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O4/c1-4-10-21-14(19)16(5-2,6-3)15(20)22-13-11(17)8-7-9-12(13)18/h7-9H,4-6,10H2,1-3H3.
What are the key properties of 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate?
1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate has a molecular weight of 347.24 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,6-dichlorophenyl) 3-O-propyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91708708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).