[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate

C28H52N2O5 — CID 144532107

IUPAC[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCN(CCOC=O)C(=O)CCCN(C)C
InChIInChI=1S/C28H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(33)35-25-30(23-24-34-26-31)27(32)20-19-22-29(2)3/h11-12,26H,4-10,13-25H2,1-3H3/b12-11-
InChIKeySMBPHRWVADMXPV-QXMHVHEDSA-N
MW496.73 g/mol
LogP5.87
Rot. Bonds25

About [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate

[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate (PubChem CID 144532107) has the molecular formula C28H52N2O5 and a molecular weight of 496.73 g/mol. Its IUPAC name is [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate
PubChem CID144532107
Molecular FormulaC28H52N2O5
Molecular Weight496.73 g/mol
Exact Mass496.39
IUPAC Name[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCN(CCOC=O)C(=O)CCCN(C)C
InChIInChI=1S/C28H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(33)35-25-30(23-24-34-26-31)27(32)20-19-22-29(2)3/h11-12,26H,4-10,13-25H2,1-3H3/b12-11-
InChIKeySMBPHRWVADMXPV-QXMHVHEDSA-N
XLogP5.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 55.87
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

[3-(dimethylamino)propanoyl-(formyloxymethyl)amino]methyl (Z)-octadec-9-enoate
CID 138658365
[4-(dimethylamino)butanoyl-(tetradecanoyloxymethyl)amino]methyl tetradecanoate
CID 138657786
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 138657805
9-formyloxynonyl octadec-9-enoate
CID 123242605
[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
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate
CID 89285276
3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
CID 123189655
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
15-formyloxypentadecyl octadeca-9,12-dienoate
CID 123590775

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate?
The IUPAC name of [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate (CID 144532107) is [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCN(CCOC=O)C(=O)CCCN(C)C.
What is the InChIKey of [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate?
The InChIKey is SMBPHRWVADMXPV-QXMHVHEDSA-N. The full InChI is InChI=1S/C28H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(33)35-25-30(23-24-34-26-31)27(32)20-19-22-29(2)3/h11-12,26H,4-10,13-25H2,1-3H3/b12-11-.
What are the key properties of [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate?
[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate has a molecular weight of 496.73 g/mol, XLogP of 5.87, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 144532107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).