(15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one

C60H112O — CID 132820273

IUPAC(15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one
SMILESC#CC(=O)CCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H112O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60(61)4-2/h2,43-44,47-48H,3,5-42,45-46,49-59H2,1H3/b44-43-,48-47-
InChIKeyKUNXUDLWUKMIOZ-FGMHTFGNSA-N
MW849.55 g/mol
LogP21.61
Rot. Bonds54

About (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one

(15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one (PubChem CID 132820273) has the molecular formula C60H112O and a molecular weight of 849.55 g/mol. Its IUPAC name is (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one.

Molecular Properties

Compound Name(15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one
PubChem CID132820273
Molecular FormulaC60H112O
Molecular Weight849.55 g/mol
Exact Mass848.87
IUPAC Name(15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one
SMILESC#CC(=O)CCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H112O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60(61)4-2/h2,43-44,47-48H,3,5-42,45-46,49-59H2,1H3/b44-43-,48-47-
InChIKeyKUNXUDLWUKMIOZ-FGMHTFGNSA-N
XLogP21.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds54
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.55
LogP ≤ 521.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-icos-11-enoic acid;hydrate
CID 163207099
bis((Z)-octadec-9-enoic acid);hydrate
CID 172796768
(6Z,10Z)-octadeca-6,10-dienoic acid
CID 87830087
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E)-hexadec-8-enoic acid
CID 6430788
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-tetratriacont-9-enamide
CID 86624387
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
triacont-6-enoic acid
CID 169276816
octadec-9-enamide
CID 75990485
henicos-9-en-2-one
CID 91100997

Frequently Asked Questions

What is the IUPAC name of (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one?
The IUPAC name of (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one (CID 132820273) is (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one.
What is the SMILES notation for (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one?
The canonical SMILES for (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one is C#CC(=O)CCCCCCCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one?
The InChIKey is KUNXUDLWUKMIOZ-FGMHTFGNSA-N. The full InChI is InChI=1S/C60H112O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60(61)4-2/h2,43-44,47-48H,3,5-42,45-46,49-59H2,1H3/b44-43-,48-47-.
What are the key properties of (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one?
(15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one has a molecular weight of 849.55 g/mol, XLogP of 21.61, 54 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z,19Z)-hexaconta-15,19-dien-1-yn-3-one is sourced from PubChem (CID 132820273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).