tridec-9-ynoic acid

C13H22O2 — CID 5312723

IUPACtridec-9-ynoic acid
SMILESCCCC#CCCCCCCCC(=O)O
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-3,6-12H2,1H3,(H,14,15)
InChIKeyIRTOCVRQBHTLDD-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds8

About tridec-9-ynoic acid

tridec-9-ynoic acid (PubChem CID 5312723) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is tridec-9-ynoic acid.

Molecular Properties

Compound Nametridec-9-ynoic acid
PubChem CID5312723
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametridec-9-ynoic acid
SMILESCCCC#CCCCCCCCC(=O)O
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-3,6-12H2,1H3,(H,14,15)
InChIKeyIRTOCVRQBHTLDD-UHFFFAOYSA-N
XLogP3.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
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
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
dodec-6-ynoic acid
CID 5312609
tetracos-12-ynedioic acid
CID 14631215
hexadec-5-ynoic acid
CID 15958429
octadeca-9,12-diynoic acid
CID 1931
11-hydroxyundec-7-ynoic acid
CID 44576578
nonadeca-10,12-diynoic acid
CID 89160943
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943

Frequently Asked Questions

What is the IUPAC name of tridec-9-ynoic acid?
The IUPAC name of tridec-9-ynoic acid (CID 5312723) is tridec-9-ynoic acid.
What is the SMILES notation for tridec-9-ynoic acid?
The canonical SMILES for tridec-9-ynoic acid is CCCC#CCCCCCCCC(=O)O.
What is the InChIKey of tridec-9-ynoic acid?
The InChIKey is IRTOCVRQBHTLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-3,6-12H2,1H3,(H,14,15).
What are the key properties of tridec-9-ynoic acid?
tridec-9-ynoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-9-ynoic acid is sourced from PubChem (CID 5312723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).