[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate

C36H71NO2 — CID 155163843

IUPAC[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
SMILESCCCCC/C=C\CCCC(OC(=O)CCCCCN(C)C)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C36H71NO2/c1-6-9-12-15-18-19-22-26-31-35(39-36(38)32-27-23-28-33-37(4)5)34(29-24-20-16-13-10-7-2)30-25-21-17-14-11-8-3/h18-19,34-35H,6-17,20-33H2,1-5H3/b19-18-
InChIKeyHSZVTJNMWJZTGT-HNENSFHCSA-N
MW549.97 g/mol
LogP11.44
Rot. Bonds30

About [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate

[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate (PubChem CID 155163843) has the molecular formula C36H71NO2 and a molecular weight of 549.97 g/mol. Its IUPAC name is [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate.

Molecular Properties

Compound Name[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
PubChem CID155163843
Molecular FormulaC36H71NO2
Molecular Weight549.97 g/mol
Exact Mass549.55
IUPAC Name[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
SMILESCCCCC/C=C\CCCC(OC(=O)CCCCCN(C)C)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C36H71NO2/c1-6-9-12-15-18-19-22-26-31-35(39-36(38)32-27-23-28-33-37(4)5)34(29-24-20-16-13-10-7-2)30-25-21-17-14-11-8-3/h18-19,34-35H,6-17,20-33H2,1-5H3/b19-18-
InChIKeyHSZVTJNMWJZTGT-HNENSFHCSA-N
XLogP11.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.97
LogP ≤ 511.44
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'}

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Related Compounds

[(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
[(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate
CID 88589536
[(6Z,16Z)-12-[(Z)-undec-5-en-2-yl]docosa-6,16,21-trien-11-yl] 6-(dimethylamino)hexanoate
CID 166796347
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(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
bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167553140
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262

Frequently Asked Questions

What is the IUPAC name of [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate?
The IUPAC name of [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate (CID 155163843) is [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate.
What is the SMILES notation for [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate?
The canonical SMILES for [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate is CCCCC/C=C\CCCC(OC(=O)CCCCCN(C)C)C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate?
The InChIKey is HSZVTJNMWJZTGT-HNENSFHCSA-N. The full InChI is InChI=1S/C36H71NO2/c1-6-9-12-15-18-19-22-26-31-35(39-36(38)32-27-23-28-33-37(4)5)34(29-24-20-16-13-10-7-2)30-25-21-17-14-11-8-3/h18-19,34-35H,6-17,20-33H2,1-5H3/b19-18-.
What are the key properties of [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate?
[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate has a molecular weight of 549.97 g/mol, XLogP of 11.44, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate is sourced from PubChem (CID 155163843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).