[3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate

C26H48N2O5 — CID 138658365

IUPAC[3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCN(COC=O)C(=O)CCN(C)C
InChIInChI=1S/C26H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31)33-23-28(22-32-24-29)25(30)20-21-27(2)3/h11-12,24H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyNWGHMWNDJVTOHM-QXMHVHEDSA-N
MW468.68 g/mol
LogP5.44
Rot. Bonds23

About [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate

[3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate (PubChem CID 138658365) has the molecular formula C26H48N2O5 and a molecular weight of 468.68 g/mol. Its IUPAC name is [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate
PubChem CID138658365
Molecular FormulaC26H48N2O5
Molecular Weight468.68 g/mol
Exact Mass468.36
IUPAC Name[3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCN(COC=O)C(=O)CCN(C)C
InChIInChI=1S/C26H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31)33-23-28(22-32-24-29)25(30)20-21-27(2)3/h11-12,24H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyNWGHMWNDJVTOHM-QXMHVHEDSA-N
XLogP5.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate
CID 144532107
[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate
CID 138657786
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
CID 123189655
9-formyloxynonyl octadec-9-enoate
CID 123242605
3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide
CID 89427345
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 138657805
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 118084754
CID 175771564
CID 175771564

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate?
The IUPAC name of [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate (CID 138658365) is [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCN(COC=O)C(=O)CCN(C)C.
What is the InChIKey of [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate?
The InChIKey is NWGHMWNDJVTOHM-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31)33-23-28(22-32-24-29)25(30)20-21-27(2)3/h11-12,24H,4-10,13-23H2,1-3H3/b12-11-.
What are the key properties of [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate?
[3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate has a molecular weight of 468.68 g/mol, XLogP of 5.44, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 138658365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).