hexadeca-2,4-diynoate

C16H23O2- — CID 102596611

IUPAChexadeca-2,4-diynoate
SMILESCCCCCCCCCCCC#CC#CC(=O)[O-]
InChIInChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-11H2,1H3,(H,17,18)/p-1
InChIKeyLZOZBPHHFMJFGU-UHFFFAOYSA-M
MW247.36 g/mol
LogP2.66
Rot. Bonds9

About hexadeca-2,4-diynoate

hexadeca-2,4-diynoate (PubChem CID 102596611) has the molecular formula C16H23O2- and a molecular weight of 247.36 g/mol. Its IUPAC name is hexadeca-2,4-diynoate.

Molecular Properties

Compound Namehexadeca-2,4-diynoate
PubChem CID102596611
Molecular FormulaC16H23O2-
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Namehexadeca-2,4-diynoate
SMILESCCCCCCCCCCCC#CC#CC(=O)[O-]
InChIInChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-11H2,1H3,(H,17,18)/p-1
InChIKeyLZOZBPHHFMJFGU-UHFFFAOYSA-M
XLogP2.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.66
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'}

Analyze hexadeca-2,4-diynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

henicosa-2,4-diynoate
CID 102596615
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 hexadeca-2,4-diynoate?
The IUPAC name of hexadeca-2,4-diynoate (CID 102596611) is hexadeca-2,4-diynoate.
What is the SMILES notation for hexadeca-2,4-diynoate?
The canonical SMILES for hexadeca-2,4-diynoate is CCCCCCCCCCCC#CC#CC(=O)[O-].
What is the InChIKey of hexadeca-2,4-diynoate?
The InChIKey is LZOZBPHHFMJFGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-11H2,1H3,(H,17,18)/p-1.
What are the key properties of hexadeca-2,4-diynoate?
hexadeca-2,4-diynoate has a molecular weight of 247.36 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadeca-2,4-diynoate is sourced from PubChem (CID 102596611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).