docosa-4,6-diynoic acid

C22H36O2 — CID 155657987

IUPACdocosa-4,6-diynoic acid
SMILESCCCCCCCCCCCCCCCC#CC#CCCC(=O)O
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-15,20-21H2,1H3,(H,23,24)
InChIKeyCZJUTCBTQSVNGK-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.34
Rot. Bonds15

About docosa-4,6-diynoic acid

docosa-4,6-diynoic acid (PubChem CID 155657987) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is docosa-4,6-diynoic acid.

Molecular Properties

Compound Namedocosa-4,6-diynoic acid
PubChem CID155657987
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Namedocosa-4,6-diynoic acid
SMILESCCCCCCCCCCCCCCCC#CC#CCCC(=O)O
InChIInChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-15,20-21H2,1H3,(H,23,24)
InChIKeyCZJUTCBTQSVNGK-UHFFFAOYSA-N
XLogP6.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
acetylene;pentacosa-10,12-diynoic acid
CID 157131898
octadeca-4,8-diynoic acid
CID 5312650
octadeca-4,7-diynoic acid
CID 5312649
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
dotriacont-13-ynoic acid
CID 16654690

Frequently Asked Questions

What is the IUPAC name of docosa-4,6-diynoic acid?
The IUPAC name of docosa-4,6-diynoic acid (CID 155657987) is docosa-4,6-diynoic acid.
What is the SMILES notation for docosa-4,6-diynoic acid?
The canonical SMILES for docosa-4,6-diynoic acid is CCCCCCCCCCCCCCCC#CC#CCCC(=O)O.
What is the InChIKey of docosa-4,6-diynoic acid?
The InChIKey is CZJUTCBTQSVNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-15,20-21H2,1H3,(H,23,24).
What are the key properties of docosa-4,6-diynoic acid?
docosa-4,6-diynoic acid has a molecular weight of 332.53 g/mol, XLogP of 6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosa-4,6-diynoic acid is sourced from PubChem (CID 155657987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).