2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate

C26H50N2O3 — CID 89285276

IUPAC2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCNC(=O)CCCN(C)C
InChIInChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(30)31-24-22-27-25(29)20-19-23-28(2)3/h11-12H,4-10,13-24H2,1-3H3,(H,27,29)/b12-11-
InChIKeyGJIVPCTWBNPTIK-QXMHVHEDSA-N
MW438.70 g/mol
LogP6.03
Rot. Bonds22

About 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate

2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate (PubChem CID 89285276) has the molecular formula C26H50N2O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate
PubChem CID89285276
Molecular FormulaC26H50N2O3
Molecular Weight438.70 g/mol
Exact Mass438.38
IUPAC Name2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCNC(=O)CCCN(C)C
InChIInChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(30)31-24-22-27-25(29)20-19-23-28(2)3/h11-12H,4-10,13-24H2,1-3H3,(H,27,29)/b12-11-
InChIKeyGJIVPCTWBNPTIK-QXMHVHEDSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 139440442
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748
[(Z)-hexadec-9-enyl] tritriacontanoate
CID 168953401
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
docosyl tetracos-15-enoate
CID 166098116

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate (CID 89285276) is 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCNC(=O)CCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate?
The InChIKey is GJIVPCTWBNPTIK-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(30)31-24-22-27-25(29)20-19-23-28(2)3/h11-12H,4-10,13-24H2,1-3H3,(H,27,29)/b12-11-.
What are the key properties of 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate?
2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate has a molecular weight of 438.70 g/mol, XLogP of 6.03, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 89285276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).