3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate

C50H98N2O4 — CID 169107812

IUPAC3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate
SMILESCCCCCC/C=C\CCON(C(=O)CCCCN(C)C)C(CCCCCCCCCC)CCCCCCC(=O)OCCC(CCCCCC)CCCCCC
InChIInChI=1S/C50H98N2O4/c1-7-11-15-19-21-23-25-31-39-48(52(49(53)41-34-35-44-51(5)6)56-45-36-28-24-22-20-16-12-8-2)40-32-26-27-33-42-50(54)55-46-43-47(37-29-17-13-9-3)38-30-18-14-10-4/h24,28,47-48H,7-23,25-27,29-46H2,1-6H3/b28-24-
InChIKeyDVODHQHYYPCUSS-COOPMVRXSA-N
MW791.34 g/mol
LogP15.13
Rot. Bonds44

About 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate

3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate (PubChem CID 169107812) has the molecular formula C50H98N2O4 and a molecular weight of 791.34 g/mol. Its IUPAC name is 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate.

Molecular Properties

Compound Name3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate
PubChem CID169107812
Molecular FormulaC50H98N2O4
Molecular Weight791.34 g/mol
Exact Mass790.75
IUPAC Name3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate
SMILESCCCCCC/C=C\CCON(C(=O)CCCCN(C)C)C(CCCCCCCCCC)CCCCCCC(=O)OCCC(CCCCCC)CCCCCC
InChIInChI=1S/C50H98N2O4/c1-7-11-15-19-21-23-25-31-39-48(52(49(53)41-34-35-44-51(5)6)56-45-36-28-24-22-20-16-12-8-2)40-32-26-27-33-42-50(54)55-46-43-47(37-29-17-13-9-3)38-30-18-14-10-4/h24,28,47-48H,7-23,25-27,29-46H2,1-6H3/b28-24-
InChIKeyDVODHQHYYPCUSS-COOPMVRXSA-N
XLogP15.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.34
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate with MolForge

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Related Compounds

bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
N-[(Z)-dec-3-enoxy]-4-(dimethylamino)-N-octadecan-8-ylbutanamide
CID 170086510
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate
CID 169107689
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584

Frequently Asked Questions

What is the IUPAC name of 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate?
The IUPAC name of 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate (CID 169107812) is 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate.
What is the SMILES notation for 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate?
The canonical SMILES for 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate is CCCCCC/C=C\CCON(C(=O)CCCCN(C)C)C(CCCCCCCCCC)CCCCCCC(=O)OCCC(CCCCCC)CCCCCC.
What is the InChIKey of 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate?
The InChIKey is DVODHQHYYPCUSS-COOPMVRXSA-N. The full InChI is InChI=1S/C50H98N2O4/c1-7-11-15-19-21-23-25-31-39-48(52(49(53)41-34-35-44-51(5)6)56-45-36-28-24-22-20-16-12-8-2)40-32-26-27-33-42-50(54)55-46-43-47(37-29-17-13-9-3)38-30-18-14-10-4/h24,28,47-48H,7-23,25-27,29-46H2,1-6H3/b28-24-.
What are the key properties of 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate?
3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate has a molecular weight of 791.34 g/mol, XLogP of 15.13, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate is sourced from PubChem (CID 169107812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).