[2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate

C54H97NO8 — CID 155210210

IUPAC[2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CC(CCCCC/C=C\CCCC)OC(=O)CCCCN(C)C
InChIInChI=1S/C54H97NO8/c1-7-10-13-16-19-22-24-27-30-33-36-41-50(56)60-46-54(4,47-61-51(57)42-37-34-31-28-25-23-20-17-14-11-8-2)48-62-53(59)45-49(63-52(58)43-38-39-44-55(5)6)40-35-32-29-26-21-18-15-12-9-3/h16-21,49H,7-15,22-48H2,1-6H3/b19-16-,20-17-,21-18-
InChIKeyPWONSRYSMPPDCO-JFJOQQEJSA-N
MW888.37 g/mol
LogP14.31
Rot. Bonds45

About [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate

[2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate (PubChem CID 155210210) has the molecular formula C54H97NO8 and a molecular weight of 888.37 g/mol. Its IUPAC name is [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate.

Molecular Properties

Compound Name[2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate
PubChem CID155210210
Molecular FormulaC54H97NO8
Molecular Weight888.37 g/mol
Exact Mass887.72
IUPAC Name[2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CC(CCCCC/C=C\CCCC)OC(=O)CCCCN(C)C
InChIInChI=1S/C54H97NO8/c1-7-10-13-16-19-22-24-27-30-33-36-41-50(56)60-46-54(4,47-61-51(57)42-37-34-31-28-25-23-20-17-14-11-8-2)48-62-53(59)45-49(63-52(58)43-38-39-44-55(5)6)40-35-32-29-26-21-18-15-12-9-3/h16-21,49H,7-15,22-48H2,1-6H3/b19-16-,20-17-,21-18-
InChIKeyPWONSRYSMPPDCO-JFJOQQEJSA-N
XLogP14.31
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.37
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[1-[2,2-dimethyl-3-[9-[(E)-octadec-9-enoyl]oxyheptadecanoyloxy]propoxy]-1-oxoheptadecan-9-yl] (E)-octadec-9-enoate
CID 101104544
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
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
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate?
The IUPAC name of [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate (CID 155210210) is [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate.
What is the SMILES notation for [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate?
The canonical SMILES for [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CC(CCCCC/C=C\CCCC)OC(=O)CCCCN(C)C.
What is the InChIKey of [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate?
The InChIKey is PWONSRYSMPPDCO-JFJOQQEJSA-N. The full InChI is InChI=1S/C54H97NO8/c1-7-10-13-16-19-22-24-27-30-33-36-41-50(56)60-46-54(4,47-61-51(57)42-37-34-31-28-25-23-20-17-14-11-8-2)48-62-53(59)45-49(63-52(58)43-38-39-44-55(5)6)40-35-32-29-26-21-18-15-12-9-3/h16-21,49H,7-15,22-48H2,1-6H3/b19-16-,20-17-,21-18-.
What are the key properties of [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate?
[2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate has a molecular weight of 888.37 g/mol, XLogP of 14.31, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-3-[5-(dimethylamino)pentanoyloxy]tetradec-9-enoate is sourced from PubChem (CID 155210210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).