methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate

C33H61NO3 — CID 123979527

IUPACmethyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate
SMILESCCCCCCCCCC(=CC(=O)N(C)C)CCCCCCCCC=CCCCCCCCC(=O)OC
InChIInChI=1S/C33H61NO3/c1-5-6-7-8-18-21-24-27-31(30-32(35)34(2)3)28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-33(36)37-4/h9,11,30H,5-8,10,12-29H2,1-4H3
InChIKeyIVTFXVYUIUHIJD-UHFFFAOYSA-N
MW519.86 g/mol
LogP9.72
Rot. Bonds26

About methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate

methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate (PubChem CID 123979527) has the molecular formula C33H61NO3 and a molecular weight of 519.86 g/mol. Its IUPAC name is methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate.

Molecular Properties

Compound Namemethyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate
PubChem CID123979527
Molecular FormulaC33H61NO3
Molecular Weight519.86 g/mol
Exact Mass519.47
IUPAC Namemethyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate
SMILESCCCCCCCCCC(=CC(=O)N(C)C)CCCCCCCCC=CCCCCCCCC(=O)OC
InChIInChI=1S/C33H61NO3/c1-5-6-7-8-18-21-24-27-31(30-32(35)34(2)3)28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-33(36)37-4/h9,11,30H,5-8,10,12-29H2,1-4H3
InChIKeyIVTFXVYUIUHIJD-UHFFFAOYSA-N
XLogP9.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.86
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl dodec-5-enoate
CID 86010951
methyl (E)-hexadec-11-enoate
CID 5364696
methyl octadeca-6,9-dienoate
CID 549027
acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
CID 161011113

Frequently Asked Questions

What is the IUPAC name of methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate?
The IUPAC name of methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate (CID 123979527) is methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate.
What is the SMILES notation for methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate?
The canonical SMILES for methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate is CCCCCCCCCC(=CC(=O)N(C)C)CCCCCCCCC=CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate?
The InChIKey is IVTFXVYUIUHIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO3/c1-5-6-7-8-18-21-24-27-31(30-32(35)34(2)3)28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-33(36)37-4/h9,11,30H,5-8,10,12-29H2,1-4H3.
What are the key properties of methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate?
methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate has a molecular weight of 519.86 g/mol, XLogP of 9.72, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 19-[2-(dimethylamino)-2-oxoethylidene]octacos-9-enoate is sourced from PubChem (CID 123979527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).