3-octadeca-1,3-diynoxy-3-oxopropanoic acid

C21H32O4 — CID 87691158

IUPAC3-octadeca-1,3-diynoxy-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCCC#CC#COC(=O)CC(=O)O
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)19-20(22)23/h2-14,19H2,1H3,(H,22,23)
InChIKeyDQINKNXJSYCZOT-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.06
Rot. Bonds14

About 3-octadeca-1,3-diynoxy-3-oxopropanoic acid

3-octadeca-1,3-diynoxy-3-oxopropanoic acid (PubChem CID 87691158) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-octadeca-1,3-diynoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-octadeca-1,3-diynoxy-3-oxopropanoic acid
PubChem CID87691158
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3-octadeca-1,3-diynoxy-3-oxopropanoic acid
SMILESCCCCCCCCCCCCCCC#CC#COC(=O)CC(=O)O
InChIInChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)19-20(22)23/h2-14,19H2,1H3,(H,22,23)
InChIKeyDQINKNXJSYCZOT-UHFFFAOYSA-N
XLogP5.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

docosa-4,6-diynoic acid
CID 155657987
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
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
acetylene;pentacosa-10,12-diynoic acid
CID 157131898
henicosa-2,4-diynoate
CID 102596615
hexadeca-2,4-diynoate
CID 102596611
carbonic acid;tetradec-7-yne
CID 90353944
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927

Frequently Asked Questions

What is the IUPAC name of 3-octadeca-1,3-diynoxy-3-oxopropanoic acid?
The IUPAC name of 3-octadeca-1,3-diynoxy-3-oxopropanoic acid (CID 87691158) is 3-octadeca-1,3-diynoxy-3-oxopropanoic acid.
What is the SMILES notation for 3-octadeca-1,3-diynoxy-3-oxopropanoic acid?
The canonical SMILES for 3-octadeca-1,3-diynoxy-3-oxopropanoic acid is CCCCCCCCCCCCCCC#CC#COC(=O)CC(=O)O.
What is the InChIKey of 3-octadeca-1,3-diynoxy-3-oxopropanoic acid?
The InChIKey is DQINKNXJSYCZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)19-20(22)23/h2-14,19H2,1H3,(H,22,23).
What are the key properties of 3-octadeca-1,3-diynoxy-3-oxopropanoic acid?
3-octadeca-1,3-diynoxy-3-oxopropanoic acid has a molecular weight of 348.48 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadeca-1,3-diynoxy-3-oxopropanoic acid is sourced from PubChem (CID 87691158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).