butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate

C26H40N2O2 — CID 5385691

IUPACbutyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate
SMILESCCCCOC(=O)CCCCCCC/C=C/C1C=CC(CCCC)C(C#N)C1C#N
InChIInChI=1S/C26H40N2O2/c1-3-5-14-22-17-18-23(25(21-28)24(22)20-27)15-12-10-8-7-9-11-13-16-26(29)30-19-6-4-2/h12,15,17-18,22-25H,3-11,13-14,16,19H2,1-2H3/b15-12+
InChIKeyOUCFEMDIOMPJEK-NTCAYCPXSA-N
MW412.62 g/mol
LogP6.89
Rot. Bonds15

About butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate

butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate (PubChem CID 5385691) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate.

Molecular Properties

Compound Namebutyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate
PubChem CID5385691
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Namebutyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate
SMILESCCCCOC(=O)CCCCCCC/C=C/C1C=CC(CCCC)C(C#N)C1C#N
InChIInChI=1S/C26H40N2O2/c1-3-5-14-22-17-18-23(25(21-28)24(22)20-27)15-12-10-8-7-9-11-13-16-26(29)30-19-6-4-2/h12,15,17-18,22-25H,3-11,13-14,16,19H2,1-2H3/b15-12+
InChIKeyOUCFEMDIOMPJEK-NTCAYCPXSA-N
XLogP6.89
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate?
The IUPAC name of butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate (CID 5385691) is butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate.
What is the SMILES notation for butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate?
The canonical SMILES for butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate is CCCCOC(=O)CCCCCCC/C=C/C1C=CC(CCCC)C(C#N)C1C#N.
What is the InChIKey of butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate?
The InChIKey is OUCFEMDIOMPJEK-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-3-5-14-22-17-18-23(25(21-28)24(22)20-27)15-12-10-8-7-9-11-13-16-26(29)30-19-6-4-2/h12,15,17-18,22-25H,3-11,13-14,16,19H2,1-2H3/b15-12+.
What are the key properties of butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate?
butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate has a molecular weight of 412.62 g/mol, XLogP of 6.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate is sourced from PubChem (CID 5385691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).