tetracos-12-ynedioic acid

C24H42O4 — CID 14631215

IUPACtetracos-12-ynedioic acid
SMILESO=C(O)CCCCCCCCCCC#CCCCCCCCCCCC(=O)O
InChIInChI=1S/C24H42O4/c25-23(26)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(27)28/h3-22H2,(H,25,26)(H,27,28)
InChIKeyWNBGARAFKQNYGX-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.96
Rot. Bonds20

About tetracos-12-ynedioic acid

tetracos-12-ynedioic acid (PubChem CID 14631215) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is tetracos-12-ynedioic acid.

Molecular Properties

Compound Nametetracos-12-ynedioic acid
PubChem CID14631215
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Nametetracos-12-ynedioic acid
SMILESO=C(O)CCCCCCCCCCC#CCCCCCCCCCCC(=O)O
InChIInChI=1S/C24H42O4/c25-23(26)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(27)28/h3-22H2,(H,25,26)(H,27,28)
InChIKeyWNBGARAFKQNYGX-UHFFFAOYSA-N
XLogP6.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

icosa-4,16-diynedioic acid
CID 121000180
heptacosa-10,12,17-triynedioic acid
CID 4107670
11-hydroxyundec-7-ynoic acid
CID 44576578
tricosa-10,12-diynedioic acid
CID 3516470
pentacos-6-ynoic acid
CID 71542375
docosa-7,15-diynoic acid
CID 87546312
dotriacont-13-ynoic acid
CID 16654690
tridec-9-ynoic acid
CID 5312723
14-oxopentadec-10-ynoic acid
CID 21432369
non-7-ynoic acid
CID 549239
dodec-6-ynoic acid
CID 5312609
hexadec-5-ynoic acid
CID 15958429

Frequently Asked Questions

What is the IUPAC name of tetracos-12-ynedioic acid?
The IUPAC name of tetracos-12-ynedioic acid (CID 14631215) is tetracos-12-ynedioic acid.
What is the SMILES notation for tetracos-12-ynedioic acid?
The canonical SMILES for tetracos-12-ynedioic acid is O=C(O)CCCCCCCCCCC#CCCCCCCCCCCC(=O)O.
What is the InChIKey of tetracos-12-ynedioic acid?
The InChIKey is WNBGARAFKQNYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c25-23(26)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(27)28/h3-22H2,(H,25,26)(H,27,28).
What are the key properties of tetracos-12-ynedioic acid?
tetracos-12-ynedioic acid has a molecular weight of 394.60 g/mol, XLogP of 6.96, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetracos-12-ynedioic acid is sourced from PubChem (CID 14631215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).