dodec-6-ynoic acid

C12H20O2 — CID 5312609

IUPACdodec-6-ynoic acid
SMILESCCCCCC#CCCCCC(=O)O
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5,8-11H2,1H3,(H,13,14)
InChIKeySHALFFFFWBCVTE-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds7

About dodec-6-ynoic acid

dodec-6-ynoic acid (PubChem CID 5312609) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is dodec-6-ynoic acid.

Molecular Properties

Compound Namedodec-6-ynoic acid
PubChem CID5312609
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namedodec-6-ynoic acid
SMILESCCCCCC#CCCCCC(=O)O
InChIInChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5,8-11H2,1H3,(H,13,14)
InChIKeySHALFFFFWBCVTE-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
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
octadeca-6,9,12-triynoic acid
CID 5312682
hexadec-5-ynoic acid
CID 15958429
octadeca-9,12-diynoic acid
CID 1931
hentriaconta-12,14-diynoic acid
CID 134916943
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
octadeca-8,10-diynoic acid
CID 5312666
icosa-5,11,14-triynoic acid
CID 3082413
heptadeca-6,8-diynoic acid
CID 86161368

Frequently Asked Questions

What is the IUPAC name of dodec-6-ynoic acid?
The IUPAC name of dodec-6-ynoic acid (CID 5312609) is dodec-6-ynoic acid.
What is the SMILES notation for dodec-6-ynoic acid?
The canonical SMILES for dodec-6-ynoic acid is CCCCCC#CCCCCC(=O)O.
What is the InChIKey of dodec-6-ynoic acid?
The InChIKey is SHALFFFFWBCVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5,8-11H2,1H3,(H,13,14).
What are the key properties of dodec-6-ynoic acid?
dodec-6-ynoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-6-ynoic acid is sourced from PubChem (CID 5312609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).