ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate

C35H65NO4 — CID 123151918

IUPACethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCCC(CCCCCCC(=O)OCC)OC(=O)CCCN(C)C
InChIInChI=1S/C35H65NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-33(40-35(38)31-27-32-36(3)4)29-25-22-23-26-30-34(37)39-6-2/h10-11,13-14,33H,5-9,12,15-32H2,1-4H3
InChIKeyXBFQMVFCXKSRAE-UHFFFAOYSA-N
MW563.91 g/mol
LogP9.74
Rot. Bonds29

About ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate

ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate (PubChem CID 123151918) has the molecular formula C35H65NO4 and a molecular weight of 563.91 g/mol. Its IUPAC name is ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate.

Molecular Properties

Compound Nameethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
PubChem CID123151918
Molecular FormulaC35H65NO4
Molecular Weight563.91 g/mol
Exact Mass563.49
IUPAC Nameethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
SMILESCCCCCC=CCC=CCCCCCCCCCC(CCCCCCC(=O)OCC)OC(=O)CCCN(C)C
InChIInChI=1S/C35H65NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-33(40-35(38)31-27-32-36(3)4)29-25-22-23-26-30-34(37)39-6-2/h10-11,13-14,33H,5-9,12,15-32H2,1-4H3
InChIKeyXBFQMVFCXKSRAE-UHFFFAOYSA-N
XLogP9.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.91
LogP ≤ 59.74
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'}

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Related Compounds

[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
CID 178067435
[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
CID 178067395
(13Z,16Z)-N,N-dimethyl-3-nonyldocosa-13,16-dien-1-amine;[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 158542361

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate?
The IUPAC name of ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate (CID 123151918) is ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate.
What is the SMILES notation for ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate?
The canonical SMILES for ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate is CCCCCC=CCC=CCCCCCCCCCC(CCCCCCC(=O)OCC)OC(=O)CCCN(C)C.
What is the InChIKey of ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate?
The InChIKey is XBFQMVFCXKSRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-33(40-35(38)31-27-32-36(3)4)29-25-22-23-26-30-34(37)39-6-2/h10-11,13-14,33H,5-9,12,15-32H2,1-4H3.
What are the key properties of ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate?
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate has a molecular weight of 563.91 g/mol, XLogP of 9.74, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate is sourced from PubChem (CID 123151918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).