[(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate

C41H75NO2 — CID 166796347

IUPAC[(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate
SMILESC=CCCC/C=C\CCCC(C(C)CC/C=C\CCCCC)C(CCC/C=C\CCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C41H75NO2/c1-7-10-13-16-19-22-25-29-34-39(38(4)33-28-24-21-18-15-12-9-3)40(35-30-26-23-20-17-14-11-8-2)44-41(43)36-31-27-32-37-42(5)6/h7,19-24,38-40H,1,8-18,25-37H2,2-6H3/b22-19-,23-20-,24-21-
InChIKeyGRWPKRGWIYXTHZ-BUTYCLJRSA-N
MW614.06 g/mol
LogP12.58
Rot. Bonds32

About [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate

[(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate (PubChem CID 166796347) has the molecular formula C41H75NO2 and a molecular weight of 614.06 g/mol. Its IUPAC name is [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate.

Molecular Properties

Compound Name[(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate
PubChem CID166796347
Molecular FormulaC41H75NO2
Molecular Weight614.06 g/mol
Exact Mass613.58
IUPAC Name[(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate
SMILESC=CCCC/C=C\CCCC(C(C)CC/C=C\CCCCC)C(CCC/C=C\CCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C41H75NO2/c1-7-10-13-16-19-22-25-29-34-39(38(4)33-28-24-21-18-15-12-9-3)40(35-30-26-23-20-17-14-11-8-2)44-41(43)36-31-27-32-37-42(5)6/h7,19-24,38-40H,1,8-18,25-37H2,2-6H3/b22-19-,23-20-,24-21-
InChIKeyGRWPKRGWIYXTHZ-BUTYCLJRSA-N
XLogP12.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 512.58
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 [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate with MolForge

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Related Compounds

[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
CID 155163843
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
CID 169320643
bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167553140
[(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate
CID 88589536
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500

Frequently Asked Questions

What is the IUPAC name of [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate?
The IUPAC name of [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate (CID 166796347) is [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate.
What is the SMILES notation for [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate?
The canonical SMILES for [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate is C=CCCC/C=C\CCCC(C(C)CC/C=C\CCCCC)C(CCC/C=C\CCCCC)OC(=O)CCCCCN(C)C.
What is the InChIKey of [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate?
The InChIKey is GRWPKRGWIYXTHZ-BUTYCLJRSA-N. The full InChI is InChI=1S/C41H75NO2/c1-7-10-13-16-19-22-25-29-34-39(38(4)33-28-24-21-18-15-12-9-3)40(35-30-26-23-20-17-14-11-8-2)44-41(43)36-31-27-32-37-42(5)6/h7,19-24,38-40H,1,8-18,25-37H2,2-6H3/b22-19-,23-20-,24-21-.
What are the key properties of [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate?
[(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate has a molecular weight of 614.06 g/mol, XLogP of 12.58, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate is sourced from PubChem (CID 166796347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).