[(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate

C28H46N2O4 — CID 176723362

IUPAC[(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate
SMILESCC(C)(C)C(C)(C#N)CCC(=O)OCCC/C=C\CCCOC(=O)CCC(C)(C#N)C(C)(C)C
InChIInChI=1S/C28H46N2O4/c1-25(2,3)27(7,21-29)17-15-23(31)33-19-13-11-9-10-12-14-20-34-24(32)16-18-28(8,22-30)26(4,5)6/h9-10H,11-20H2,1-8H3/b10-9-
InChIKeyRFESNJXOINHKFI-KTKRTIGZSA-N
MW474.69 g/mol
LogP6.90
Rot. Bonds14

About [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate

[(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate (PubChem CID 176723362) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate
PubChem CID176723362
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Name[(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate
SMILESCC(C)(C)C(C)(C#N)CCC(=O)OCCC/C=C\CCCOC(=O)CCC(C)(C#N)C(C)(C)C
InChIInChI=1S/C28H46N2O4/c1-25(2,3)27(7,21-29)17-15-23(31)33-19-13-11-9-10-12-14-20-34-24(32)16-18-28(8,22-30)26(4,5)6/h9-10H,11-20H2,1-8H3/b10-9-
InChIKeyRFESNJXOINHKFI-KTKRTIGZSA-N
XLogP6.90
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
butyl 4-cyano-4-methylpentanoate
CID 123643608
[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate
CID 5471233
hex-4-enyl (E)-non-7-enoate
CID 155355569
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate
CID 176740520
1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate
CID 176775681
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
bis[(E)-dodec-7-enyl] butanedioate
CID 101280844
butyl (E)-dec-4-enoate
CID 88959422

Frequently Asked Questions

What is the IUPAC name of [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate?
The IUPAC name of [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate (CID 176723362) is [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate.
What is the SMILES notation for [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate?
The canonical SMILES for [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate is CC(C)(C)C(C)(C#N)CCC(=O)OCCC/C=C\CCCOC(=O)CCC(C)(C#N)C(C)(C)C.
What is the InChIKey of [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate?
The InChIKey is RFESNJXOINHKFI-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H46N2O4/c1-25(2,3)27(7,21-29)17-15-23(31)33-19-13-11-9-10-12-14-20-34-24(32)16-18-28(8,22-30)26(4,5)6/h9-10H,11-20H2,1-8H3/b10-9-.
What are the key properties of [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate?
[(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate has a molecular weight of 474.69 g/mol, XLogP of 6.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate is sourced from PubChem (CID 176723362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).