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

C18H24Cl2O4 — CID 91705549

IUPAC1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C18H24Cl2O4/c1-4-7-8-12-23-16(21)18(5-2,6-3)17(22)24-15-13(19)10-9-11-14(15)20/h9-11H,4-8,12H2,1-3H3
InChIKeyNSBQTMZEQREXDE-UHFFFAOYSA-N
MW375.29 g/mol
LogP5.44
Rot. Bonds9

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

1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91705549) has the molecular formula C18H24Cl2O4 and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91705549
Molecular FormulaC18H24Cl2O4
Molecular Weight375.29 g/mol
Exact Mass374.11
IUPAC Name1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C18H24Cl2O4/c1-4-7-8-12-23-16(21)18(5-2,6-3)17(22)24-15-13(19)10-9-11-14(15)20/h9-11H,4-8,12H2,1-3H3
InChIKeyNSBQTMZEQREXDE-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.29
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91705549) is 1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of 1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is NSBQTMZEQREXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O4/c1-4-7-8-12-23-16(21)18(5-2,6-3)17(22)24-15-13(19)10-9-11-14(15)20/h9-11H,4-8,12H2,1-3H3.
What are the key properties of 1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(2,6-dichlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 375.29 g/mol, XLogP of 5.44, 9 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-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).