3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal

C102H194O5 — CID 173112888

IUPAC3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal
SMILESCCCCCCCC/C=C\CCCCC(C(=O)CCCCCCCCCCCCCCC)C(C(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(C=O)(CCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C102H194O5/c1-7-13-19-25-31-37-43-49-52-56-61-67-73-79-85-91-98(105)101(95-103,94-88-82-76-70-64-58-51-45-39-33-27-21-15-9-3)102(99(106)92-86-80-74-68-62-55-47-41-35-29-23-17-11-5,100(107)93-87-81-75-69-63-57-53-50-44-38-32-26-20-14-8-2)96(89-83-77-71-65-59-48-42-36-30-24-18-12-6)97(104)90-84-78-72-66-60-54-46-40-34-28-22-16-10-4/h59,65,95-96H,7-58,60-64,66-94H2,1-6H3/b65-59-
InChIKeyOMHKWZJIKAEHMY-CUTRZAATSA-N
MW1500.67 g/mol
LogP35.27
Rot. Bonds94

About 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal

3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal (PubChem CID 173112888) has the molecular formula C102H194O5 and a molecular weight of 1500.67 g/mol. Its IUPAC name is 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal.

Molecular Properties

Compound Name3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal
PubChem CID173112888
Molecular FormulaC102H194O5
Molecular Weight1500.67 g/mol
Exact Mass1499.49
IUPAC Name3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal
SMILESCCCCCCCC/C=C\CCCCC(C(=O)CCCCCCCCCCCCCCC)C(C(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(C=O)(CCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C102H194O5/c1-7-13-19-25-31-37-43-49-52-56-61-67-73-79-85-91-98(105)101(95-103,94-88-82-76-70-64-58-51-45-39-33-27-21-15-9-3)102(99(106)92-86-80-74-68-62-55-47-41-35-29-23-17-11-5,100(107)93-87-81-75-69-63-57-53-50-44-38-32-26-20-14-8-2)96(89-83-77-71-65-59-48-42-36-30-24-18-12-6)97(104)90-84-78-72-66-60-54-46-40-34-28-22-16-10-4/h59,65,95-96H,7-58,60-64,66-94H2,1-6H3/b65-59-
InChIKeyOMHKWZJIKAEHMY-CUTRZAATSA-N
XLogP35.27
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds94
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.67
LogP ≤ 535.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal with MolForge

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Related Compounds

(Z)-2-amino-2-ethyl-4-oxo-3-[(Z)-pentadec-6-enyl]henicos-12-enamide
CID 174815388
(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal
CID 173379657
5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione
CID 140536316
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
3-butanoyl-2-decanoyl-2-dodecanoyl-3-hexanoyl-17-oxo-4-propanoyltriacontanal
CID 54105982
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
(E)-2-hydroxyoctadec-9-enal
CID 88545157

Frequently Asked Questions

What is the IUPAC name of 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal?
The IUPAC name of 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal (CID 173112888) is 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal.
What is the SMILES notation for 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal?
The canonical SMILES for 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal is CCCCCCCC/C=C\CCCCC(C(=O)CCCCCCCCCCCCCCC)C(C(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(C=O)(CCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal?
The InChIKey is OMHKWZJIKAEHMY-CUTRZAATSA-N. The full InChI is InChI=1S/C102H194O5/c1-7-13-19-25-31-37-43-49-52-56-61-67-73-79-85-91-98(105)101(95-103,94-88-82-76-70-64-58-51-45-39-33-27-21-15-9-3)102(99(106)92-86-80-74-68-62-55-47-41-35-29-23-17-11-5,100(107)93-87-81-75-69-63-57-53-50-44-38-32-26-20-14-8-2)96(89-83-77-71-65-59-48-42-36-30-24-18-12-6)97(104)90-84-78-72-66-60-54-46-40-34-28-22-16-10-4/h59,65,95-96H,7-58,60-64,66-94H2,1-6H3/b65-59-.
What are the key properties of 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal?
3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal has a molecular weight of 1500.67 g/mol, XLogP of 35.27, 94 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecanoyl-2-hexadecyl-2-octadecanoyl-4-oxo-3-[(Z)-16-oxohentriacont-9-en-15-yl]henicosanal is sourced from PubChem (CID 173112888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).