dotriacont-13-ynoic acid

C32H60O2 — CID 16654690

IUPACdotriacont-13-ynoic acid
SMILESCCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C32H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-18,21-31H2,1H3,(H,33,34)
InChIKeyUEHUXGIDTBCUET-UHFFFAOYSA-N
MW476.83 g/mol
LogP11.02
Rot. Bonds27

About dotriacont-13-ynoic acid

dotriacont-13-ynoic acid (PubChem CID 16654690) has the molecular formula C32H60O2 and a molecular weight of 476.83 g/mol. Its IUPAC name is dotriacont-13-ynoic acid.

Molecular Properties

Compound Namedotriacont-13-ynoic acid
PubChem CID16654690
Molecular FormulaC32H60O2
Molecular Weight476.83 g/mol
Exact Mass476.46
IUPAC Namedotriacont-13-ynoic acid
SMILESCCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C32H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-18,21-31H2,1H3,(H,33,34)
InChIKeyUEHUXGIDTBCUET-UHFFFAOYSA-N
XLogP11.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 511.02
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

docosa-7,15-diynoic acid
CID 87546312
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
hentriaconta-12,14-diynoic acid
CID 134916943
nonadeca-10,12-diynoic acid
CID 89160943
heptadeca-6,8-diynoic acid
CID 86161368

Frequently Asked Questions

What is the IUPAC name of dotriacont-13-ynoic acid?
The IUPAC name of dotriacont-13-ynoic acid (CID 16654690) is dotriacont-13-ynoic acid.
What is the SMILES notation for dotriacont-13-ynoic acid?
The canonical SMILES for dotriacont-13-ynoic acid is CCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCCC(=O)O.
What is the InChIKey of dotriacont-13-ynoic acid?
The InChIKey is UEHUXGIDTBCUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-18,21-31H2,1H3,(H,33,34).
What are the key properties of dotriacont-13-ynoic acid?
dotriacont-13-ynoic acid has a molecular weight of 476.83 g/mol, XLogP of 11.02, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dotriacont-13-ynoic acid is sourced from PubChem (CID 16654690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).