[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate

C49H89NO6 — CID 137473902

IUPAC[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)CN(C)C
InChIInChI=1S/C49H89NO6/c1-6-9-12-15-18-21-24-27-30-33-36-39-46(51)54-43-49(42-50(4)5,44-55-47(52)40-37-34-31-28-25-22-19-16-13-10-7-2)45-56-48(53)41-38-35-32-29-26-23-20-17-14-11-8-3/h15-20H,6-14,21-45H2,1-5H3/b18-15-,19-16-,20-17-
InChIKeyABCWAHXLLANOPD-QMJZYSMNSA-N
MW788.25 g/mol
LogP13.60
Rot. Bonds41

About [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate

[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate (PubChem CID 137473902) has the molecular formula C49H89NO6 and a molecular weight of 788.25 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
PubChem CID137473902
Molecular FormulaC49H89NO6
Molecular Weight788.25 g/mol
Exact Mass787.67
IUPAC Name[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)CN(C)C
InChIInChI=1S/C49H89NO6/c1-6-9-12-15-18-21-24-27-30-33-36-39-46(51)54-43-49(42-50(4)5,44-55-47(52)40-37-34-31-28-25-22-19-16-13-10-7-2)45-56-48(53)41-38-35-32-29-26-23-20-17-14-11-8-3/h15-20H,6-14,21-45H2,1-5H3/b18-15-,19-16-,20-17-
InChIKeyABCWAHXLLANOPD-QMJZYSMNSA-N
XLogP13.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.25
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 137355845
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
[2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate
CID 134205331
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
CID 134205304
[2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 100995841
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
CID 123399232
[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate
CID 154338142

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The IUPAC name of [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate (CID 137473902) is [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate.
What is the SMILES notation for [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The canonical SMILES for [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)CN(C)C.
What is the InChIKey of [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The InChIKey is ABCWAHXLLANOPD-QMJZYSMNSA-N. The full InChI is InChI=1S/C49H89NO6/c1-6-9-12-15-18-21-24-27-30-33-36-39-46(51)54-43-49(42-50(4)5,44-55-47(52)40-37-34-31-28-25-22-19-16-13-10-7-2)45-56-48(53)41-38-35-32-29-26-23-20-17-14-11-8-3/h15-20H,6-14,21-45H2,1-5H3/b18-15-,19-16-,20-17-.
What are the key properties of [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate has a molecular weight of 788.25 g/mol, XLogP of 13.60, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 137473902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).