20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one

C46H70O2 — CID 85111461

IUPAC20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one
SMILESC#CCCCCCCCCCCCCCCCCC=CCCCCC#CC(O)C#CCCCCC=CCCCCCCC=CC(=O)C#C
InChIInChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,21,23,25-26,39,42,46,48H,5-20,22,24,27-38H2
InChIKeyAKIFFKHTAPXPFI-UHFFFAOYSA-N
MW655.06 g/mol
LogP12.56
Rot. Bonds32

About 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one

20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one (PubChem CID 85111461) has the molecular formula C46H70O2 and a molecular weight of 655.06 g/mol. Its IUPAC name is 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one.

Molecular Properties

Compound Name20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one
PubChem CID85111461
Molecular FormulaC46H70O2
Molecular Weight655.06 g/mol
Exact Mass654.54
IUPAC Name20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one
SMILESC#CCCCCCCCCCCCCCCCCC=CCCCCC#CC(O)C#CCCCCC=CCCCCCCC=CC(=O)C#C
InChIInChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,21,23,25-26,39,42,46,48H,5-20,22,24,27-38H2
InChIKeyAKIFFKHTAPXPFI-UHFFFAOYSA-N
XLogP12.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,44-dione
CID 163134535
20-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-3-one
CID 74051760
(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
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
ethyl (E)-pentadec-2-en-8,14-diynoate
CID 11076196
(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,18R)-icosa-1,4,16,19-tetrayne-3,18-diol
CID 138980307
(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069
(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
CID 10556398
(Z)-oct-4-en-1-yn-3-one
CID 89176441
(8Z,12Z)-10,11-dimethylicosa-8,12-dien-1,19-diyne
CID 140886931

Frequently Asked Questions

What is the IUPAC name of 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one?
The IUPAC name of 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one (CID 85111461) is 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one.
What is the SMILES notation for 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one?
The canonical SMILES for 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one is C#CCCCCCCCCCCCCCCCCC=CCCCCC#CC(O)C#CCCCCC=CCCCCCCC=CC(=O)C#C.
What is the InChIKey of 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one?
The InChIKey is AKIFFKHTAPXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,21,23,25-26,39,42,46,48H,5-20,22,24,27-38H2.
What are the key properties of 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one?
20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one has a molecular weight of 655.06 g/mol, XLogP of 12.56, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one is sourced from PubChem (CID 85111461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).