phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate

C26H40O3 — CID 10549282

IUPACphenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate
SMILES[2H]C1CC(CCCCCCCCCCC(=O)OCC(=O)c2ccccc2)C([2H])C([2H])C([2H])C1[2H]
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/i7D,8D,11D,12D,17D
InChIKeyXTDPDKYJTZDVGU-IZTZTDEWSA-N
MW405.63 g/mol
LogP7.28
Rot. Bonds14

About phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate

phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate (PubChem CID 10549282) has the molecular formula C26H40O3 and a molecular weight of 405.63 g/mol. Its IUPAC name is phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate.

Molecular Properties

Compound Namephenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate
PubChem CID10549282
Molecular FormulaC26H40O3
Molecular Weight405.63 g/mol
Exact Mass405.33
IUPAC Namephenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate
SMILES[2H]C1CC(CCCCCCCCCCC(=O)OCC(=O)c2ccccc2)C([2H])C([2H])C([2H])C1[2H]
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/i7D,8D,11D,12D,17D
InChIKeyXTDPDKYJTZDVGU-IZTZTDEWSA-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 ≤ 500405.63
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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Related Compounds

phenacyl 11-cycloheptyl(1113C)undecanoate
CID 10549123
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CID 15920280
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CID 71430261
[2-(4-benzamidophenyl)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7628553
phenacyl 6-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]hexanoate
CID 98279332
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
3-phenylprop-2-enyl 9-cyclopropylnonanoate
CID 54535707
amino 9-oxo-9-phenylnonanoate
CID 174840256
1,15-diphenylpentadecane-1,15-dione
CID 159981687
phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638

Frequently Asked Questions

What is the IUPAC name of phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate?
The IUPAC name of phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate (CID 10549282) is phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate.
What is the SMILES notation for phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate?
The canonical SMILES for phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate is [2H]C1CC(CCCCCCCCCCC(=O)OCC(=O)c2ccccc2)C([2H])C([2H])C([2H])C1[2H].
What is the InChIKey of phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate?
The InChIKey is XTDPDKYJTZDVGU-IZTZTDEWSA-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/i7D,8D,11D,12D,17D.
What are the key properties of phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate?
phenacyl 11-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate has a molecular weight of 405.63 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-(2,3,4,5,6-pentadeuteriocycloheptyl)undecanoate is sourced from PubChem (CID 10549282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).