1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate

C17H21NO4 — CID 91709134

IUPAC1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H21NO4/c1-12(2)13(3)21-16(19)5-4-6-17(20)22-15-9-7-14(11-18)8-10-15/h7-10,12-13H,4-6H2,1-3H3
InChIKeyMLSLUPJBJJYKSN-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.22
Rot. Bonds7

About 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate

1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91709134) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91709134
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C17H21NO4/c1-12(2)13(3)21-16(19)5-4-6-17(20)22-15-9-7-14(11-18)8-10-15/h7-10,12-13H,4-6H2,1-3H3
InChIKeyMLSLUPJBJJYKSN-UHFFFAOYSA-N
XLogP3.22
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-bromobutanoate
CID 532372
(4-cyanophenyl) 6-chlorohexanoate
CID 532385
(4-cyanophenyl) propanoate
CID 643285
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91711379
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589
[4-(4-cyanophenyl)phenyl] 11-[[dimethyl-[3-[tris[3-[[[11-[4-(4-cyanophenyl)phenoxy]-11-oxoundecyl]-dimethylsilyl]oxy-dimethylsilyl]propyl]silyl]propyl]silyl]oxy-dimethylsilyl]undecanoate
CID 101258067
(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate
CID 2471189
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
[4-(4-cyanophenyl)phenyl] 2-(4-ethoxyphenoxy)acetate
CID 4222030
(6-cyanonaphthalen-2-yl) heptanoate
CID 22217405
(6-cyanonaphthalen-2-yl) decanoate
CID 597944

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91709134) is 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate is CC(C)C(C)OC(=O)CCCC(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is MLSLUPJBJJYKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(2)13(3)21-16(19)5-4-6-17(20)22-15-9-7-14(11-18)8-10-15/h7-10,12-13H,4-6H2,1-3H3.
What are the key properties of 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 303.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91709134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).