2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride

C24H48ClNO3 — CID 175136243

IUPAC2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCN(C)C.Cl
InChIInChI=1S/C24H47NO3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)28-23-22-27-21-20-25(2)3;/h11-12H,4-10,13-23H2,1-3H3;1H/b12-11-;
InChIKeyCKHLPUVPJRKSER-AFEZEDKISA-N
MW434.11 g/mol
LogP6.57
Rot. Bonds21

About 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride

2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride (PubChem CID 175136243) has the molecular formula C24H48ClNO3 and a molecular weight of 434.11 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
PubChem CID175136243
Molecular FormulaC24H48ClNO3
Molecular Weight434.11 g/mol
Exact Mass433.33
IUPAC Name2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCN(C)C.Cl
InChIInChI=1S/C24H47NO3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)28-23-22-27-21-20-25(2)3;/h11-12H,4-10,13-23H2,1-3H3;1H/b12-11-;
InChIKeyCKHLPUVPJRKSER-AFEZEDKISA-N
XLogP6.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.11
LogP ≤ 56.57
H-Bond Donors ≤ 50
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-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate
CID 89272529
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143847746
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
4-O-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 1-O-[2-[2-[2-[3-(dimethylamino)propanoyloxy]ethoxy]ethoxy]ethyl] butanedioate
CID 122403372
2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
CID 161339452
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate
CID 176648446
3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate
CID 169300237
trimethyl-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 58233659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride (CID 175136243) is 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCN(C)C.Cl.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride?
The InChIKey is CKHLPUVPJRKSER-AFEZEDKISA-N. The full InChI is InChI=1S/C24H47NO3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(26)28-23-22-27-21-20-25(2)3;/h11-12H,4-10,13-23H2,1-3H3;1H/b12-11-;.
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride?
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride has a molecular weight of 434.11 g/mol, XLogP of 6.57, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride is sourced from PubChem (CID 175136243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).