methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate

C33H65NO2 — CID 71678812

IUPACmethyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
SMILESCCCCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)OC)CN(C)C
InChIInChI=1S/C33H65NO2/c1-5-6-7-8-22-25-28-32(31-34(2)3)29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33(35)36-4/h11,13,32H,5-10,12,14-31H2,1-4H3/b13-11-
InChIKeyRBCKWZPXYNESDD-QBFSEMIESA-N
MW507.89 g/mol
LogP10.28
Rot. Bonds28

About methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate

methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate (PubChem CID 71678812) has the molecular formula C33H65NO2 and a molecular weight of 507.89 g/mol. Its IUPAC name is methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
PubChem CID71678812
Molecular FormulaC33H65NO2
Molecular Weight507.89 g/mol
Exact Mass507.50
IUPAC Namemethyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
SMILESCCCCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)OC)CN(C)C
InChIInChI=1S/C33H65NO2/c1-5-6-7-8-22-25-28-32(31-34(2)3)29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33(35)36-4/h11,13,32H,5-10,12,14-31H2,1-4H3/b13-11-
InChIKeyRBCKWZPXYNESDD-QBFSEMIESA-N
XLogP10.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 510.28
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'}

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Related Compounds

methyl 19-[2-(dimethylamino)-2-oxoethyl]octacos-9-enoate
CID 123347647
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 (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
methyl dodec-5-enoate
CID 86010951
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate?
The IUPAC name of methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate (CID 71678812) is methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate.
What is the SMILES notation for methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate?
The canonical SMILES for methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate is CCCCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)OC)CN(C)C.
What is the InChIKey of methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate?
The InChIKey is RBCKWZPXYNESDD-QBFSEMIESA-N. The full InChI is InChI=1S/C33H65NO2/c1-5-6-7-8-22-25-28-32(31-34(2)3)29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33(35)36-4/h11,13,32H,5-10,12,14-31H2,1-4H3/b13-11-.
What are the key properties of methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate?
methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate has a molecular weight of 507.89 g/mol, XLogP of 10.28, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate is sourced from PubChem (CID 71678812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).