heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate

C46H85NO2 — CID 76830312

IUPACheptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN(CC)C(C)C
InChIInChI=1S/C46H85NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45(49-46(48)42-39-43-47(8-3)44(4)5)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,44-45H,6-14,19-20,25-43H2,1-5H3
InChIKeyGPWDVOFFRHOYQA-UHFFFAOYSA-N
MW684.19 g/mol
LogP14.82
Rot. Bonds37

About heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate

heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate (PubChem CID 76830312) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate.

Molecular Properties

Compound Nameheptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate
PubChem CID76830312
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Nameheptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN(CC)C(C)C
InChIInChI=1S/C46H85NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45(49-46(48)42-39-43-47(8-3)44(4)5)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,44-45H,6-14,19-20,25-43H2,1-5H3
InChIKeyGPWDVOFFRHOYQA-UHFFFAOYSA-N
XLogP14.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 514.82
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,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
(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
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306

Frequently Asked Questions

What is the IUPAC name of heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate?
The IUPAC name of heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate (CID 76830312) is heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate.
What is the SMILES notation for heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate?
The canonical SMILES for heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)CCCN(CC)C(C)C.
What is the InChIKey of heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate?
The InChIKey is GPWDVOFFRHOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45(49-46(48)42-39-43-47(8-3)44(4)5)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,44-45H,6-14,19-20,25-43H2,1-5H3.
What are the key properties of heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate?
heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate has a molecular weight of 684.19 g/mol, XLogP of 14.82, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-6,9,28,31-tetraen-19-yl 4-[ethyl(propan-2-yl)amino]butanoate is sourced from PubChem (CID 76830312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).