[(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate

C34H65NO3 — CID 178009732

IUPAC[(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate
SMILESCCCCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(=O)CC(C)(C)CCC(C)(C)CC
InChIInChI=1S/C34H65NO3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(29-38-30(3)36)35-32(37)28-34(6,7)27-26-33(4,5)9-2/h23-24,31H,8-22,25-29H2,1-7H3,(H,35,37)/b24-23+
InChIKeyWRPKPKOFLSMOMI-WCWDXBQESA-N
MW535.90 g/mol
LogP10.09
Rot. Bonds25

About [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate

[(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate (PubChem CID 178009732) has the molecular formula C34H65NO3 and a molecular weight of 535.90 g/mol. Its IUPAC name is [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate
PubChem CID178009732
Molecular FormulaC34H65NO3
Molecular Weight535.90 g/mol
Exact Mass535.50
IUPAC Name[(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate
SMILESCCCCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(=O)CC(C)(C)CCC(C)(C)CC
InChIInChI=1S/C34H65NO3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(29-38-30(3)36)35-32(37)28-34(6,7)27-26-33(4,5)9-2/h23-24,31H,8-22,25-29H2,1-7H3,(H,35,37)/b24-23+
InChIKeyWRPKPKOFLSMOMI-WCWDXBQESA-N
XLogP10.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]octadec-4-enyl] acetate
CID 145097710
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 89021574
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
2,2-dimethylicos-11-enamide
CID 57244584
1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate
CID 6536847
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
CID 100993554
[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate
CID 102043855

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate?
The IUPAC name of [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate (CID 178009732) is [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate.
What is the SMILES notation for [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate?
The canonical SMILES for [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate is CCCCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(=O)CC(C)(C)CCC(C)(C)CC.
What is the InChIKey of [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate?
The InChIKey is WRPKPKOFLSMOMI-WCWDXBQESA-N. The full InChI is InChI=1S/C34H65NO3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(29-38-30(3)36)35-32(37)28-34(6,7)27-26-33(4,5)9-2/h23-24,31H,8-22,25-29H2,1-7H3,(H,35,37)/b24-23+.
What are the key properties of [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate?
[(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate has a molecular weight of 535.90 g/mol, XLogP of 10.09, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3,3,6,6-tetramethyloctanoylamino)icos-4-enyl] acetate is sourced from PubChem (CID 178009732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).