icosa-4,16-diynedioic acid

C20H30O4 — CID 121000180

IUPACicosa-4,16-diynedioic acid
SMILESO=C(O)CCC#CCCCCCCCCCCC#CCCC(=O)O
InChIInChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-10,15-18H2,(H,21,22)(H,23,24)
InChIKeyGQDBNNGJKJIYIA-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.62
Rot. Bonds13

About icosa-4,16-diynedioic acid

icosa-4,16-diynedioic acid (PubChem CID 121000180) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is icosa-4,16-diynedioic acid.

Molecular Properties

Compound Nameicosa-4,16-diynedioic acid
PubChem CID121000180
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nameicosa-4,16-diynedioic acid
SMILESO=C(O)CCC#CCCCCCCCCCCC#CCCC(=O)O
InChIInChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-10,15-18H2,(H,21,22)(H,23,24)
InChIKeyGQDBNNGJKJIYIA-UHFFFAOYSA-N
XLogP4.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.62
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

tetracos-12-ynedioic acid
CID 14631215
octadeca-4,16-diynoic acid
CID 169448081
octadeca-4,8-diynoic acid
CID 5312650
14-oxopentadec-10-ynoic acid
CID 21432369
heptacosa-10,12,17-triynedioic acid
CID 4107670
11-hydroxyundec-7-ynoic acid
CID 44576578
octadeca-4,7-diynoic acid
CID 5312649
tricosa-10,12-diynedioic acid
CID 3516470
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
tridec-9-ynoic acid
CID 5312723
dotriacont-13-ynoic acid
CID 16654690

Frequently Asked Questions

What is the IUPAC name of icosa-4,16-diynedioic acid?
The IUPAC name of icosa-4,16-diynedioic acid (CID 121000180) is icosa-4,16-diynedioic acid.
What is the SMILES notation for icosa-4,16-diynedioic acid?
The canonical SMILES for icosa-4,16-diynedioic acid is O=C(O)CCC#CCCCCCCCCCCC#CCCC(=O)O.
What is the InChIKey of icosa-4,16-diynedioic acid?
The InChIKey is GQDBNNGJKJIYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-10,15-18H2,(H,21,22)(H,23,24).
What are the key properties of icosa-4,16-diynedioic acid?
icosa-4,16-diynedioic acid has a molecular weight of 334.46 g/mol, XLogP of 4.62, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-4,16-diynedioic acid is sourced from PubChem (CID 121000180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).