6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate

C20H27NO4 — CID 91713589

IUPAC6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H27NO4/c1-2-3-4-5-8-15-24-19(22)9-6-7-10-20(23)25-18-13-11-17(16-21)12-14-18/h11-14H,2-10,15H2,1H3
InChIKeyCEDACBORKABSFA-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.54
Rot. Bonds12

About 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate

6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate (PubChem CID 91713589) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate.

Molecular Properties

Compound Name6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
PubChem CID91713589
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C20H27NO4/c1-2-3-4-5-8-15-24-19(22)9-6-7-10-20(23)25-18-13-11-17(16-21)12-14-18/h11-14H,2-10,15H2,1H3
InChIKeyCEDACBORKABSFA-UHFFFAOYSA-N
XLogP4.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
(6-cyanonaphthalen-2-yl) decanoate
CID 597944
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
(6-cyanonaphthalen-2-yl) heptanoate
CID 22217405
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate?
The IUPAC name of 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate (CID 91713589) is 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate.
What is the SMILES notation for 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate?
The canonical SMILES for 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate is CCCCCCCOC(=O)CCCCC(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate?
The InChIKey is CEDACBORKABSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-2-3-4-5-8-15-24-19(22)9-6-7-10-20(23)25-18-13-11-17(16-21)12-14-18/h11-14H,2-10,15H2,1H3.
What are the key properties of 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate?
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate has a molecular weight of 345.44 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate is sourced from PubChem (CID 91713589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).