[(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate

C43H81NO2 — CID 88939929

IUPAC[(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)COC(=O)CCN(C)C
InChIInChI=1S/C43H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-46-43(45)39-40-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,42H,5-12,14,16-18,23-41H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyQKMVCIOZIKXSFV-YVFFZHSKSA-N
MW644.13 g/mol
LogP13.73
Rot. Bonds36

About [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate

[(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate (PubChem CID 88939929) has the molecular formula C43H81NO2 and a molecular weight of 644.13 g/mol. Its IUPAC name is [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate
PubChem CID88939929
Molecular FormulaC43H81NO2
Molecular Weight644.13 g/mol
Exact Mass643.63
IUPAC Name[(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)COC(=O)CCN(C)C
InChIInChI=1S/C43H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-46-43(45)39-40-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,42H,5-12,14,16-18,23-41H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyQKMVCIOZIKXSFV-YVFFZHSKSA-N
XLogP13.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 513.73
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'}

Analyze [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate with MolForge

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Related Compounds

3-(Dimethylamino)propyl(12z,15z)-3-[(9z,12z)-octadeca-9,12-dien-1-yl]henicosa-12,15-dienoate
CID 135204290
[(E)-15-decyl-6-octadecylhexacos-5-enyl] 4-(dimethylamino)butanoate
CID 54674628
4-(dimethylamino)butyl (E)-15-decyl-6-octadecylhexacos-5-enoate
CID 54674784
[(Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl] 4-(dimethylamino)butanoate
CID 54675097
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069727
2-(dimethylamino)ethyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate
CID 58069743
[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate
CID 58069768
3-(dimethylamino)propyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dien-20-ynoate
CID 58069845
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]heptadecanedioate
CID 58070141
8-O-[3-(dimethylamino)propyl] 1-O,15-O-bis[(Z)-non-2-enyl] pentadecane-1,8,15-tricarboxylate
CID 58070160

Frequently Asked Questions

What is the IUPAC name of [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate?
The IUPAC name of [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate (CID 88939929) is [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate?
The canonical SMILES for [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)COC(=O)CCN(C)C.
What is the InChIKey of [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate?
The InChIKey is QKMVCIOZIKXSFV-YVFFZHSKSA-N. The full InChI is InChI=1S/C43H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-46-43(45)39-40-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,42H,5-12,14,16-18,23-41H2,1-4H3/b15-13-,21-19-,22-20-.
What are the key properties of [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate?
[(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate has a molecular weight of 644.13 g/mol, XLogP of 13.73, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(11Z,14Z)-2-[(Z)-octadec-9-enyl]icosa-11,14-dienyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 88939929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).