docosa-7,15-diynoic acid

C22H36O2 — CID 87546312

IUPACdocosa-7,15-diynoic acid
SMILESCCCCCCC#CCCCCCCC#CCCCCCC(=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/h2-6,9-14,17-21H2,1H3,(H,23,24)
InChIKeyHFVJPDXDPDSUSA-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.34
Rot. Bonds14

About docosa-7,15-diynoic acid

docosa-7,15-diynoic acid (PubChem CID 87546312) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is docosa-7,15-diynoic acid.

Molecular Properties

Compound Namedocosa-7,15-diynoic acid
PubChem CID87546312
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Namedocosa-7,15-diynoic acid
SMILESCCCCCCC#CCCCCCCC#CCCCCCC(=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/h2-6,9-14,17-21H2,1H3,(H,23,24)
InChIKeyHFVJPDXDPDSUSA-UHFFFAOYSA-N
XLogP6.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
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

dotriacont-13-ynoic acid
CID 16654690
pentacos-6-ynoic acid
CID 71542375
dodec-6-ynoic acid
CID 5312609
hexadec-5-ynoic acid
CID 15958429
octadeca-9,12-diynoic acid
CID 1931
octadeca-6,9,12-triynoic acid
CID 5312682
octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
nonadeca-10,12-diynoic acid
CID 89160943
heptadeca-6,8-diynoic acid
CID 86161368
hentriaconta-12,14-diynoic acid
CID 134916943

Frequently Asked Questions

What is the IUPAC name of docosa-7,15-diynoic acid?
The IUPAC name of docosa-7,15-diynoic acid (CID 87546312) is docosa-7,15-diynoic acid.
What is the SMILES notation for docosa-7,15-diynoic acid?
The canonical SMILES for docosa-7,15-diynoic acid is CCCCCCC#CCCCCCCC#CCCCCCC(=O)O.
What is the InChIKey of docosa-7,15-diynoic acid?
The InChIKey is HFVJPDXDPDSUSA-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/h2-6,9-14,17-21H2,1H3,(H,23,24).
What are the key properties of docosa-7,15-diynoic acid?
docosa-7,15-diynoic acid has a molecular weight of 332.53 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosa-7,15-diynoic acid is sourced from PubChem (CID 87546312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).