butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate

C52H80N4O4 — CID 5385690

IUPACbutyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate
SMILESCCCC/C=C\C1C=CC(CCCCCCCC(=O)OCCCC)C(C#N)C1C#N.CCCCOC(=O)CCCCCCC/C=C/C1C=CC(CCCC)C(C#N)C1C#N
InChIInChI=1S/2C26H40N2O2/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;1-3-5-7-11-14-22-17-18-23(25(21-28)24(22)20-27)15-12-9-8-10-13-16-26(29)30-19-6-4-2/h12,15,17-18,22-25H,3-11,13-14,16,19H2,1-2H3;11,14,17-18,22-25H,3-10,12-13,15-16,19H2,1-2H3/b15-12+;14-11-
InChIKeyWVCATOYRMPLRTR-HHEDTXMVSA-N
MW825.24 g/mol
LogP13.78
Rot. Bonds30

About butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate

butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate (PubChem CID 5385690) has the molecular formula C52H80N4O4 and a molecular weight of 825.24 g/mol. Its IUPAC name is butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate.

Molecular Properties

Compound Namebutyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate
PubChem CID5385690
Molecular FormulaC52H80N4O4
Molecular Weight825.24 g/mol
Exact Mass824.62
IUPAC Namebutyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate
SMILESCCCC/C=C\C1C=CC(CCCCCCCC(=O)OCCCC)C(C#N)C1C#N.CCCCOC(=O)CCCCCCC/C=C/C1C=CC(CCCC)C(C#N)C1C#N
InChIInChI=1S/2C26H40N2O2/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;1-3-5-7-11-14-22-17-18-23(25(21-28)24(22)20-27)15-12-9-8-10-13-16-26(29)30-19-6-4-2/h12,15,17-18,22-25H,3-11,13-14,16,19H2,1-2H3;11,14,17-18,22-25H,3-10,12-13,15-16,19H2,1-2H3/b15-12+;14-11-
InChIKeyWVCATOYRMPLRTR-HHEDTXMVSA-N
XLogP13.78
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.24
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate with MolForge

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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;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate?
The IUPAC name of butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate (CID 5385690) is butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate.
What is the SMILES notation for butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate?
The canonical SMILES for butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate is CCCC/C=C\C1C=CC(CCCCCCCC(=O)OCCCC)C(C#N)C1C#N.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;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate?
The InChIKey is WVCATOYRMPLRTR-HHEDTXMVSA-N. The full InChI is InChI=1S/2C26H40N2O2/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;1-3-5-7-11-14-22-17-18-23(25(21-28)24(22)20-27)15-12-9-8-10-13-16-26(29)30-19-6-4-2/h12,15,17-18,22-25H,3-11,13-14,16,19H2,1-2H3;11,14,17-18,22-25H,3-10,12-13,15-16,19H2,1-2H3/b15-12+;14-11-.
What are the key properties of butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate?
butyl (E)-10-(4-butyl-5,6-dicyanocyclohex-2-en-1-yl)dec-9-enoate;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate has a molecular weight of 825.24 g/mol, XLogP of 13.78, 30 rotatable bonds, 0 hydrogen bond donors, and 8 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;butyl 8-[5,6-dicyano-4-[(Z)-hex-1-enyl]cyclohex-2-en-1-yl]octanoate is sourced from PubChem (CID 5385690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).