octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate

C68H133NO3 — CID 101280013

IUPACoctyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCC(CC(=O)N(CCCCCCCC)CCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C68H133NO3/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-57-61-66(68(71)72-64-60-56-20-16-12-8-4)65-67(70)69(62-58-54-18-14-10-6-2)63-59-55-19-15-11-7-3/h36-37,66H,5-35,38-65H2,1-4H3/b37-36+
InChIKeyDBQWCOVZAVEMGA-BSRQYYOTSA-N
MW1012.82 g/mol
LogP23.46
Rot. Bonds62

About octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate

octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate (PubChem CID 101280013) has the molecular formula C68H133NO3 and a molecular weight of 1012.82 g/mol. Its IUPAC name is octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate.

Molecular Properties

Compound Nameoctyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate
PubChem CID101280013
Molecular FormulaC68H133NO3
Molecular Weight1012.82 g/mol
Exact Mass1012.03
IUPAC Nameoctyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCC(CC(=O)N(CCCCCCCC)CCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C68H133NO3/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-57-61-66(68(71)72-64-60-56-20-16-12-8-4)65-67(70)69(62-58-54-18-14-10-6-2)63-59-55-19-15-11-7-3/h36-37,66H,5-35,38-65H2,1-4H3/b37-36+
InChIKeyDBQWCOVZAVEMGA-BSRQYYOTSA-N
XLogP23.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds62
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.82
LogP ≤ 523.46
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

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CID 101276991
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didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
octyl (Z)-2-dodecyloctadec-9-enoate
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dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (E)-3-(dioctylcarbamoyl)tritetracont-23-enoate
CID 101280053
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
7-[6-[(E)-2-hexyldec-8-enoyl]oxyhexyl-(6-hydroxyhexyl)amino]heptyl 2-hexyldecanoate
CID 174355599
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431

Frequently Asked Questions

What is the IUPAC name of octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate?
The IUPAC name of octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate (CID 101280013) is octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate.
What is the SMILES notation for octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate?
The canonical SMILES for octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate is CCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCC(CC(=O)N(CCCCCCCC)CCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate?
The InChIKey is DBQWCOVZAVEMGA-BSRQYYOTSA-N. The full InChI is InChI=1S/C68H133NO3/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-57-61-66(68(71)72-64-60-56-20-16-12-8-4)65-67(70)69(62-58-54-18-14-10-6-2)63-59-55-19-15-11-7-3/h36-37,66H,5-35,38-65H2,1-4H3/b37-36+.
What are the key properties of octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate?
octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate has a molecular weight of 1012.82 g/mol, XLogP of 23.46, 62 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate is sourced from PubChem (CID 101280013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).