2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate

C68H130O3 — CID 173425586

IUPAC2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OC(=O)C(CCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C68H130O3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67(69)71-68(70)66(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33,35,37,39,65-66H,5-32,34,36,38,40-64H2,1-4H3
InChIKeyWMFGKTDSARLJRI-UHFFFAOYSA-N
MW995.78 g/mol
LogP24.33
Rot. Bonds60

About 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate

2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate (PubChem CID 173425586) has the molecular formula C68H130O3 and a molecular weight of 995.78 g/mol. Its IUPAC name is 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate.

Molecular Properties

Compound Name2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
PubChem CID173425586
Molecular FormulaC68H130O3
Molecular Weight995.78 g/mol
Exact Mass995.00
IUPAC Name2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OC(=O)C(CCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C68H130O3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67(69)71-68(70)66(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33,35,37,39,65-66H,5-32,34,36,38,40-64H2,1-4H3
InChIKeyWMFGKTDSARLJRI-UHFFFAOYSA-N
XLogP24.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds60
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.78
LogP ≤ 524.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
2-propylnonanoyl 2-propylnonanoate
CID 54359138
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
octadec-9-enoyl 2-octyl-18-oxooctadecanoate
CID 54445121
2-hexadecylicos-11-enamide
CID 173011844
acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 124563043
acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 87184355
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate?
The IUPAC name of 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate (CID 173425586) is 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate.
What is the SMILES notation for 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate?
The canonical SMILES for 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate is CCCCCCCCC=CCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OC(=O)C(CCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate?
The InChIKey is WMFGKTDSARLJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H130O3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67(69)71-68(70)66(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33,35,37,39,65-66H,5-32,34,36,38,40-64H2,1-4H3.
What are the key properties of 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate?
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate has a molecular weight of 995.78 g/mol, XLogP of 24.33, 60 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate is sourced from PubChem (CID 173425586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).