tricosa-10,12-diynedioic acid

C23H36O4 — CID 3516470

IUPACtricosa-10,12-diynedioic acid
SMILESO=C(O)CCCCCCCCC#CC#CCCCCCCCCCC(=O)O
InChIInChI=1S/C23H36O4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h4,6-21H2,(H,24,25)(H,26,27)
InChIKeyQVMUGBZICZDFQJ-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.79
Rot. Bonds17

About tricosa-10,12-diynedioic acid

tricosa-10,12-diynedioic acid (PubChem CID 3516470) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is tricosa-10,12-diynedioic acid.

Molecular Properties

Compound Nametricosa-10,12-diynedioic acid
PubChem CID3516470
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nametricosa-10,12-diynedioic acid
SMILESO=C(O)CCCCCCCCC#CC#CCCCCCCCCCC(=O)O
InChIInChI=1S/C23H36O4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h4,6-21H2,(H,24,25)(H,26,27)
InChIKeyQVMUGBZICZDFQJ-UHFFFAOYSA-N
XLogP5.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.79
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

heptacosa-10,12,17-triynedioic acid
CID 4107670
tetracos-12-ynedioic acid
CID 14631215
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
hexadeca-11,13-diynoic acid
CID 87556166
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
deca-7,9-diynoic acid
CID 23238817
acetylene;pentacosa-10,12-diynoic acid
CID 157131898
16-hydroxyheptadeca-10,12,14-triynoic acid
CID 24740384

Frequently Asked Questions

What is the IUPAC name of tricosa-10,12-diynedioic acid?
The IUPAC name of tricosa-10,12-diynedioic acid (CID 3516470) is tricosa-10,12-diynedioic acid.
What is the SMILES notation for tricosa-10,12-diynedioic acid?
The canonical SMILES for tricosa-10,12-diynedioic acid is O=C(O)CCCCCCCCC#CC#CCCCCCCCCCC(=O)O.
What is the InChIKey of tricosa-10,12-diynedioic acid?
The InChIKey is QVMUGBZICZDFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c24-22(25)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(26)27/h4,6-21H2,(H,24,25)(H,26,27).
What are the key properties of tricosa-10,12-diynedioic acid?
tricosa-10,12-diynedioic acid has a molecular weight of 376.54 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricosa-10,12-diynedioic acid is sourced from PubChem (CID 3516470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).