23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione

C62H116O2 — CID 54175147

IUPAC23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione
SMILESCCC=CCC=CCC=CCCCCCC(CCC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H116O2/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-61(63)59-58-60(55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)62(64)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,37,40,60H,4-8,10-11,13-17,19-20,22-36,38-39,41-59H2,1-3H3
InChIKeyPVXCJJRZYBZBCZ-UHFFFAOYSA-N
MW893.61 g/mol
LogP21.97
Rot. Bonds55

About 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione

23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione (PubChem CID 54175147) has the molecular formula C62H116O2 and a molecular weight of 893.61 g/mol. Its IUPAC name is 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione.

Molecular Properties

Compound Name23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione
PubChem CID54175147
Molecular FormulaC62H116O2
Molecular Weight893.61 g/mol
Exact Mass892.90
IUPAC Name23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione
SMILESCCC=CCC=CCC=CCCCCCC(CCC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H116O2/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-61(63)59-58-60(55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)62(64)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,37,40,60H,4-8,10-11,13-17,19-20,22-36,38-39,41-59H2,1-3H3
InChIKeyPVXCJJRZYBZBCZ-UHFFFAOYSA-N
XLogP21.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds55
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.61
LogP ≤ 521.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-oxo-5-trideca-4,7-dienylhenicosanal
CID 57280936
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
8-oxo-7-undeca-2,5-dienylpentacosanal
CID 57215682
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate
CID 54563844
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482

Frequently Asked Questions

What is the IUPAC name of 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione?
The IUPAC name of 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione (CID 54175147) is 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione.
What is the SMILES notation for 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione?
The canonical SMILES for 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione is CCC=CCC=CCC=CCCCCCC(CCC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione?
The InChIKey is PVXCJJRZYBZBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H116O2/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-61(63)59-58-60(55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)62(64)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,37,40,60H,4-8,10-11,13-17,19-20,22-36,38-39,41-59H2,1-3H3.
What are the key properties of 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione?
23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione has a molecular weight of 893.61 g/mol, XLogP of 21.97, 55 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-pentadeca-6,9,12-trienylheptatetracontane-22,26-dione is sourced from PubChem (CID 54175147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).