phenacyl 11-cycloheptyl(1113C)undecanoate

C26H40O3 — CID 10549123

IUPACphenacyl 11-cycloheptyl(1113C)undecanoate
SMILESO=C(CCCCCCCCC[13CH2][13CH]1CCCCCC1)OCC(=O)c1ccccc1
InChIInChI=1S/C26H40O3/c27-25(24-19-13-9-14-20-24)22-29-26(28)21-15-6-4-2-1-3-5-10-16-23-17-11-7-8-12-18-23/h9,13-14,19-20,23H,1-8,10-12,15-18,21-22H2/i16+1,23+1
InChIKeyXTDPDKYJTZDVGU-SFHNIZKQSA-N
MW402.59 g/mol
LogP7.28
Rot. Bonds14

About phenacyl 11-cycloheptyl(1113C)undecanoate

phenacyl 11-cycloheptyl(1113C)undecanoate (PubChem CID 10549123) has the molecular formula C26H40O3 and a molecular weight of 402.59 g/mol. Its IUPAC name is phenacyl 11-cycloheptyl(1113C)undecanoate.

Molecular Properties

Compound Namephenacyl 11-cycloheptyl(1113C)undecanoate
PubChem CID10549123
Molecular FormulaC26H40O3
Molecular Weight402.59 g/mol
Exact Mass402.30
IUPAC Namephenacyl 11-cycloheptyl(1113C)undecanoate
SMILESO=C(CCCCCCCCC[13CH2][13CH]1CCCCCC1)OCC(=O)c1ccccc1
InChIInChI=1S/C26H40O3/c27-25(24-19-13-9-14-20-24)22-29-26(28)21-15-6-4-2-1-3-5-10-16-23-17-11-7-8-12-18-23/h9,13-14,19-20,23H,1-8,10-12,15-18,21-22H2/i16+1,23+1
InChIKeyXTDPDKYJTZDVGU-SFHNIZKQSA-N
XLogP7.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 11-cycloheptyl(1113C)undecanoate?
The IUPAC name of phenacyl 11-cycloheptyl(1113C)undecanoate (CID 10549123) is phenacyl 11-cycloheptyl(1113C)undecanoate.
What is the SMILES notation for phenacyl 11-cycloheptyl(1113C)undecanoate?
The canonical SMILES for phenacyl 11-cycloheptyl(1113C)undecanoate is O=C(CCCCCCCCC[13CH2][13CH]1CCCCCC1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 11-cycloheptyl(1113C)undecanoate?
The InChIKey is XTDPDKYJTZDVGU-SFHNIZKQSA-N. The full InChI is InChI=1S/C26H40O3/c27-25(24-19-13-9-14-20-24)22-29-26(28)21-15-6-4-2-1-3-5-10-16-23-17-11-7-8-12-18-23/h9,13-14,19-20,23H,1-8,10-12,15-18,21-22H2/i16+1,23+1.
What are the key properties of phenacyl 11-cycloheptyl(1113C)undecanoate?
phenacyl 11-cycloheptyl(1113C)undecanoate has a molecular weight of 402.59 g/mol, XLogP of 7.28, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 11-cycloheptyl(1113C)undecanoate is sourced from PubChem (CID 10549123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).