methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate

C18H25NO3 — CID 66958561

IUPACmethyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate
SMILESCOC(=O)CCCCCCC(=O)NCC=Cc1ccccc1
InChIInChI=1S/C18H25NO3/c1-22-18(21)14-8-3-2-7-13-17(20)19-15-9-12-16-10-5-4-6-11-16/h4-6,9-12H,2-3,7-8,13-15H2,1H3,(H,19,20)
InChIKeyBHWDIJCYRFUAAT-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.33
Rot. Bonds10

About methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate

methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate (PubChem CID 66958561) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate.

Molecular Properties

Compound Namemethyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate
PubChem CID66958561
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate
SMILESCOC(=O)CCCCCCC(=O)NCC=Cc1ccccc1
InChIInChI=1S/C18H25NO3/c1-22-18(21)14-8-3-2-7-13-17(20)19-15-9-12-16-10-5-4-6-11-16/h4-6,9-12H,2-3,7-8,13-15H2,1H3,(H,19,20)
InChIKeyBHWDIJCYRFUAAT-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylprop-2-enyl)hexanamide
CID 54485378
3-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 75407300
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
CID 23864470
methyl 6-[[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienoyl]amino]hexanoate
CID 57495388
methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
methyl 6-(benzylideneamino)hexanoate
CID 11020797
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
3-phenylprop-2-enylcarbamothioic S-acid
CID 173357040
3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide
CID 54519102

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate?
The IUPAC name of methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate (CID 66958561) is methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate.
What is the SMILES notation for methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate?
The canonical SMILES for methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate is COC(=O)CCCCCCC(=O)NCC=Cc1ccccc1.
What is the InChIKey of methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate?
The InChIKey is BHWDIJCYRFUAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-22-18(21)14-8-3-2-7-13-17(20)19-15-9-12-16-10-5-4-6-11-16/h4-6,9-12H,2-3,7-8,13-15H2,1H3,(H,19,20).
What are the key properties of methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate?
methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate has a molecular weight of 303.40 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate is sourced from PubChem (CID 66958561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).