6-hydroxyhexa-2,4-diynyl heptadecanoate

C23H38O3 — CID 13262583

IUPAC6-hydroxyhexa-2,4-diynyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC#CC#CCO
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25)26-22-19-16-15-18-21-24/h24H,2-14,17,20-22H2,1H3
InChIKeyALZJSCIYFUQLJH-UHFFFAOYSA-N
MW362.55 g/mol
LogP5.40
Rot. Bonds16

About 6-hydroxyhexa-2,4-diynyl heptadecanoate

6-hydroxyhexa-2,4-diynyl heptadecanoate (PubChem CID 13262583) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 6-hydroxyhexa-2,4-diynyl heptadecanoate.

Molecular Properties

Compound Name6-hydroxyhexa-2,4-diynyl heptadecanoate
PubChem CID13262583
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name6-hydroxyhexa-2,4-diynyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCC#CC#CCO
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25)26-22-19-16-15-18-21-24/h24H,2-14,17,20-22H2,1H3
InChIKeyALZJSCIYFUQLJH-UHFFFAOYSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.40
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

hex-2-ynyl octanoate
CID 175943917
3-octanoyloxyprop-2-ynyl octanoate
CID 88686689
hept-2-ynyl hexanoate
CID 175496353
4-[bis(2-hydroxyethyl)amino]but-2-ynyl octanoate
CID 71382780
hydroxymethyl nonanoate
CID 118275970
hydroxymethyl tetratriacontanoate
CID 141312892
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
CID 87572227
CID 87572227
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexa-2,4-diynyl heptadecanoate?
The IUPAC name of 6-hydroxyhexa-2,4-diynyl heptadecanoate (CID 13262583) is 6-hydroxyhexa-2,4-diynyl heptadecanoate.
What is the SMILES notation for 6-hydroxyhexa-2,4-diynyl heptadecanoate?
The canonical SMILES for 6-hydroxyhexa-2,4-diynyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCC#CC#CCO.
What is the InChIKey of 6-hydroxyhexa-2,4-diynyl heptadecanoate?
The InChIKey is ALZJSCIYFUQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25)26-22-19-16-15-18-21-24/h24H,2-14,17,20-22H2,1H3.
What are the key properties of 6-hydroxyhexa-2,4-diynyl heptadecanoate?
6-hydroxyhexa-2,4-diynyl heptadecanoate has a molecular weight of 362.55 g/mol, XLogP of 5.40, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexa-2,4-diynyl heptadecanoate is sourced from PubChem (CID 13262583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).