hexacosa-11,13-diynoic acid

C26H44O2 — CID 71349846

IUPAChexacosa-11,13-diynoic acid
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCCC(=O)O
InChIInChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-12,17-25H2,1H3,(H,27,28)
InChIKeyTUNUPQVXHMSQEH-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.90
Rot. Bonds19

About hexacosa-11,13-diynoic acid

hexacosa-11,13-diynoic acid (PubChem CID 71349846) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is hexacosa-11,13-diynoic acid.

Molecular Properties

Compound Namehexacosa-11,13-diynoic acid
PubChem CID71349846
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Namehexacosa-11,13-diynoic acid
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCCC(=O)O
InChIInChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-12,17-25H2,1H3,(H,27,28)
InChIKeyTUNUPQVXHMSQEH-UHFFFAOYSA-N
XLogP7.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.90
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
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
docosa-4,6-diynoic acid
CID 155657987
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
dotriacont-13-ynoic acid
CID 16654690
dodec-6-ynoic acid
CID 5312609
tricosa-10,12-diynedioic acid
CID 3516470

Frequently Asked Questions

What is the IUPAC name of hexacosa-11,13-diynoic acid?
The IUPAC name of hexacosa-11,13-diynoic acid (CID 71349846) is hexacosa-11,13-diynoic acid.
What is the SMILES notation for hexacosa-11,13-diynoic acid?
The canonical SMILES for hexacosa-11,13-diynoic acid is CCCCCCCCCCCCC#CC#CCCCCCCCCCC(=O)O.
What is the InChIKey of hexacosa-11,13-diynoic acid?
The InChIKey is TUNUPQVXHMSQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-12,17-25H2,1H3,(H,27,28).
What are the key properties of hexacosa-11,13-diynoic acid?
hexacosa-11,13-diynoic acid has a molecular weight of 388.64 g/mol, XLogP of 7.90, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosa-11,13-diynoic acid is sourced from PubChem (CID 71349846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).