pentacos-16-en-2,4-diyne-1,6,7,8-tetrol

C25H42O4 — CID 78106175

IUPACpentacos-16-en-2,4-diyne-1,6,7,8-tetrol
SMILESCCCCCCCCC=CCCCCCCCC(O)C(O)C(O)C#CC#CCO
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3
InChIKeyOCOSAPZCXDXMOA-UHFFFAOYSA-N
MW406.61 g/mol
LogP4.11
Rot. Bonds17

About pentacos-16-en-2,4-diyne-1,6,7,8-tetrol

pentacos-16-en-2,4-diyne-1,6,7,8-tetrol (PubChem CID 78106175) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is pentacos-16-en-2,4-diyne-1,6,7,8-tetrol.

Molecular Properties

Compound Namepentacos-16-en-2,4-diyne-1,6,7,8-tetrol
PubChem CID78106175
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Namepentacos-16-en-2,4-diyne-1,6,7,8-tetrol
SMILESCCCCCCCCC=CCCCCCCCC(O)C(O)C(O)C#CC#CCO
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3
InChIKeyOCOSAPZCXDXMOA-UHFFFAOYSA-N
XLogP4.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871
(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
(8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol
CID 162905803
(8S,9R,10S)-heptadec-1-en-11,13-diyne-8,9,10-triol
CID 71351784
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738
(Z)-octacos-19-ene-10,11-diol
CID 87651448
(7R,8R)-pentadeca-2,4-diyne-1,7,8-triol
CID 46185437
[(Z,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium
CID 91819912
(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
CID 57184518
(E)-heptadec-9-ene-6,7-diol
CID 173310595
17-aminohexatriacont-27-ene-16,18-diol
CID 123784672
(Z)-tetradec-5-en-2-yn-1-ol
CID 13044974

Frequently Asked Questions

What is the IUPAC name of pentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The IUPAC name of pentacos-16-en-2,4-diyne-1,6,7,8-tetrol (CID 78106175) is pentacos-16-en-2,4-diyne-1,6,7,8-tetrol.
What is the SMILES notation for pentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The canonical SMILES for pentacos-16-en-2,4-diyne-1,6,7,8-tetrol is CCCCCCCCC=CCCCCCCCC(O)C(O)C(O)C#CC#CCO.
What is the InChIKey of pentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
The InChIKey is OCOSAPZCXDXMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3.
What are the key properties of pentacos-16-en-2,4-diyne-1,6,7,8-tetrol?
pentacos-16-en-2,4-diyne-1,6,7,8-tetrol has a molecular weight of 406.61 g/mol, XLogP of 4.11, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentacos-16-en-2,4-diyne-1,6,7,8-tetrol is sourced from PubChem (CID 78106175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).