1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate

C19H25NO4 — CID 91705545

IUPAC1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C19H25NO4/c1-4-7-8-13-23-17(21)19(5-2,6-3)18(22)24-16-11-9-15(14-20)10-12-16/h9-12H,4-8,13H2,1-3H3
InChIKeyFLMWXYZUQMQDFN-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.00
Rot. Bonds9

About 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate

1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91705545) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91705545
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C19H25NO4/c1-4-7-8-13-23-17(21)19(5-2,6-3)18(22)24-16-11-9-15(14-20)10-12-16/h9-12H,4-8,13H2,1-3H3
InChIKeyFLMWXYZUQMQDFN-UHFFFAOYSA-N
XLogP4.00
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91705545) is 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is FLMWXYZUQMQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-7-8-13-23-17(21)19(5-2,6-3)18(22)24-16-11-9-15(14-20)10-12-16/h9-12H,4-8,13H2,1-3H3.
What are the key properties of 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 331.41 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).