4-hydroxybuta-1,3-diynyl hexadecanoate

C20H32O3 — CID 140569832

IUPAC4-hydroxybuta-1,3-diynyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC#CC#CO
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-14,17H2,1H3
InChIKeyHYCCCIHIMINZOB-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.31
Rot. Bonds14

About 4-hydroxybuta-1,3-diynyl hexadecanoate

4-hydroxybuta-1,3-diynyl hexadecanoate (PubChem CID 140569832) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 4-hydroxybuta-1,3-diynyl hexadecanoate.

Molecular Properties

Compound Name4-hydroxybuta-1,3-diynyl hexadecanoate
PubChem CID140569832
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name4-hydroxybuta-1,3-diynyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC#CC#CO
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-14,17H2,1H3
InChIKeyHYCCCIHIMINZOB-UHFFFAOYSA-N
XLogP5.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-octanoyloxyprop-2-ynyl octanoate
CID 88686689
cyano octanoate
CID 88829134
octanoyl tridecaneperoxoate
CID 141014591
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
heptanoyl octaneperoxoate
CID 142686679
3-octadeca-1,3-diynoxy-3-oxopropanoic acid
CID 87691158
ethane;octadecanoyl octadecanoate
CID 174636018

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybuta-1,3-diynyl hexadecanoate?
The IUPAC name of 4-hydroxybuta-1,3-diynyl hexadecanoate (CID 140569832) is 4-hydroxybuta-1,3-diynyl hexadecanoate.
What is the SMILES notation for 4-hydroxybuta-1,3-diynyl hexadecanoate?
The canonical SMILES for 4-hydroxybuta-1,3-diynyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC#CC#CO.
What is the InChIKey of 4-hydroxybuta-1,3-diynyl hexadecanoate?
The InChIKey is HYCCCIHIMINZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-14,17H2,1H3.
What are the key properties of 4-hydroxybuta-1,3-diynyl hexadecanoate?
4-hydroxybuta-1,3-diynyl hexadecanoate has a molecular weight of 320.47 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybuta-1,3-diynyl hexadecanoate is sourced from PubChem (CID 140569832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).