henicosa-2,4-diynoate

C21H33O2- — CID 102596615

IUPAChenicosa-2,4-diynoate
SMILESCCCCCCCCCCCCCCCCC#CC#CC(=O)[O-]
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-16H2,1H3,(H,22,23)/p-1
InChIKeyFDAZNVBNBCCNHU-UHFFFAOYSA-M
MW317.49 g/mol
LogP4.61
Rot. Bonds14

About henicosa-2,4-diynoate

henicosa-2,4-diynoate (PubChem CID 102596615) has the molecular formula C21H33O2- and a molecular weight of 317.49 g/mol. Its IUPAC name is henicosa-2,4-diynoate.

Molecular Properties

Compound Namehenicosa-2,4-diynoate
PubChem CID102596615
Molecular FormulaC21H33O2-
Molecular Weight317.49 g/mol
Exact Mass317.25
IUPAC Namehenicosa-2,4-diynoate
SMILESCCCCCCCCCCCCCCCCC#CC#CC(=O)[O-]
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-16H2,1H3,(H,22,23)/p-1
InChIKeyFDAZNVBNBCCNHU-UHFFFAOYSA-M
XLogP4.61
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadeca-2,4-diynoate
CID 102596611
octa-2,4-diynoate
CID 5247370
zinc bis(octadeca-5,7-diynoate)
CID 21264952
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
docosa-4,6-diynoic acid
CID 155657987
heptadeca-6,8-diynoic acid
CID 86161368
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
octadeca-8,10-diynoic acid
CID 5312666
hentriaconta-12,14-diynoic acid
CID 134916943
nonadeca-10,12-diynoic acid
CID 89160943
octadeca-8,10-diynoyl chloride
CID 87770394

Frequently Asked Questions

What is the IUPAC name of henicosa-2,4-diynoate?
The IUPAC name of henicosa-2,4-diynoate (CID 102596615) is henicosa-2,4-diynoate.
What is the SMILES notation for henicosa-2,4-diynoate?
The canonical SMILES for henicosa-2,4-diynoate is CCCCCCCCCCCCCCCCC#CC#CC(=O)[O-].
What is the InChIKey of henicosa-2,4-diynoate?
The InChIKey is FDAZNVBNBCCNHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-16H2,1H3,(H,22,23)/p-1.
What are the key properties of henicosa-2,4-diynoate?
henicosa-2,4-diynoate has a molecular weight of 317.49 g/mol, XLogP of 4.61, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosa-2,4-diynoate is sourced from PubChem (CID 102596615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).