20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione

C46H64O3 — CID 163134535

IUPAC20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione
SMILESC#CC(=O)C=CCCCCCCC=CCCCCC#CC(O)C#CC=CCCC=CCCCCCCCCCCCCCC=CC(=O)C#C
InChIInChI=1S/C46H64O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,15,18-19,30,34,36-37,40-41,46,49H,5-12,14,16-17,20-29,31-33,35H2
InChIKeyHLBWWIFLMQTLRG-UHFFFAOYSA-N
MW665.02 g/mol
LogP11.29
Rot. Bonds30

About 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione

20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione (PubChem CID 163134535) has the molecular formula C46H64O3 and a molecular weight of 665.02 g/mol. Its IUPAC name is 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione.

Molecular Properties

Compound Name20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione
PubChem CID163134535
Molecular FormulaC46H64O3
Molecular Weight665.02 g/mol
Exact Mass664.49
IUPAC Name20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione
SMILESC#CC(=O)C=CCCCCCCC=CCCCCC#CC(O)C#CC=CCCC=CCCCCCCCCCCCCCC=CC(=O)C#C
InChIInChI=1S/C46H64O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,15,18-19,30,34,36-37,40-41,46,49H,5-12,14,16-17,20-29,31-33,35H2
InChIKeyHLBWWIFLMQTLRG-UHFFFAOYSA-N
XLogP11.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.02
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

20-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-3-one
CID 74051760
20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one
CID 85111461
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069
(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
CID 162954731
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
CID 85211531
(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
CID 10556398
(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
CID 20839692
tricos-20-en-3,5,10,12,22-pentayne-1,2-diol
CID 74051672
(Z)-oct-4-en-1-yn-3-one
CID 89176441
ethyl (E)-pentadec-2-en-8,14-diynoate
CID 11076196

Frequently Asked Questions

What is the IUPAC name of 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione?
The IUPAC name of 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione (CID 163134535) is 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione.
What is the SMILES notation for 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione?
The canonical SMILES for 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione is C#CC(=O)C=CCCCCCCC=CCCCCC#CC(O)C#CC=CCCC=CCCCCCCCCCCCCCC=CC(=O)C#C.
What is the InChIKey of 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione?
The InChIKey is HLBWWIFLMQTLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,15,18-19,30,34,36-37,40-41,46,49H,5-12,14,16-17,20-29,31-33,35H2.
What are the key properties of 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione?
20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione has a molecular weight of 665.02 g/mol, XLogP of 11.29, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroxyhexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione is sourced from PubChem (CID 163134535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).