icosa-4,13-dien-1-yn-3-ol

C20H34O — CID 163112599

IUPACicosa-4,13-dien-1-yn-3-ol
SMILESC#CC(O)C=CCCCCCCCC=CCCCCCC
InChIInChI=1S/C20H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h2,9-10,18-21H,3,5-8,11-17H2,1H3
InChIKeyQGJPBUXVILCCRJ-UHFFFAOYSA-N
MW290.49 g/mol
LogP5.79
Rot. Bonds14

About icosa-4,13-dien-1-yn-3-ol

icosa-4,13-dien-1-yn-3-ol (PubChem CID 163112599) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is icosa-4,13-dien-1-yn-3-ol.

Molecular Properties

Compound Nameicosa-4,13-dien-1-yn-3-ol
PubChem CID163112599
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Nameicosa-4,13-dien-1-yn-3-ol
SMILESC#CC(O)C=CCCCCCCCC=CCCCCCC
InChIInChI=1S/C20H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h2,9-10,18-21H,3,5-8,11-17H2,1H3
InChIKeyQGJPBUXVILCCRJ-UHFFFAOYSA-N
XLogP5.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4E)-docosa-4,15-dien-1-yn-3-ol
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tricosa-4,16-dien-1-yn-3-ol
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(E,3S)-henicos-4-en-1-yn-3-ol
CID 5469782
(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943598
(E,3R)-14-methyldocos-4-en-1-yn-3-ol
CID 10382264
(E)-16-methylicos-4-en-1-yn-3-ol
CID 5353332
19-methylicos-4-en-1-yn-3-ol
CID 1660
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
(Z)-1-bromododec-4-en-1-yn-3-ol
CID 134856436
(3R,4E,13E,39E)-tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol
CID 6442207

Frequently Asked Questions

What is the IUPAC name of icosa-4,13-dien-1-yn-3-ol?
The IUPAC name of icosa-4,13-dien-1-yn-3-ol (CID 163112599) is icosa-4,13-dien-1-yn-3-ol.
What is the SMILES notation for icosa-4,13-dien-1-yn-3-ol?
The canonical SMILES for icosa-4,13-dien-1-yn-3-ol is C#CC(O)C=CCCCCCCCC=CCCCCCC.
What is the InChIKey of icosa-4,13-dien-1-yn-3-ol?
The InChIKey is QGJPBUXVILCCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)4-2/h2,9-10,18-21H,3,5-8,11-17H2,1H3.
What are the key properties of icosa-4,13-dien-1-yn-3-ol?
icosa-4,13-dien-1-yn-3-ol has a molecular weight of 290.49 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-4,13-dien-1-yn-3-ol is sourced from PubChem (CID 163112599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).