5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate

C16H26O4 — CID 91708747

IUPAC5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C16H26O4/c1-4-7-8-13-19-15(17)11-9-12-16(18)20-14(6-3)10-5-2/h14H,4,6-9,11-13H2,1-3H3
InChIKeyMEHFEZQBGIOPJU-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.24
Rot. Bonds10

About 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate

5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate (PubChem CID 91708747) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate
PubChem CID91708747
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OCCCCC
InChIInChI=1S/C16H26O4/c1-4-7-8-13-19-15(17)11-9-12-16(18)20-14(6-3)10-5-2/h14H,4,6-9,11-13H2,1-3H3
InChIKeyMEHFEZQBGIOPJU-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
CID 91705441
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
pentyl hexanoate
CID 10886
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752

Frequently Asked Questions

What is the IUPAC name of 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate (CID 91708747) is 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate is CC#CC(CC)OC(=O)CCCC(=O)OCCCCC.
What is the InChIKey of 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate?
The InChIKey is MEHFEZQBGIOPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-7-8-13-19-15(17)11-9-12-16(18)20-14(6-3)10-5-2/h14H,4,6-9,11-13H2,1-3H3.
What are the key properties of 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate?
5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate is sourced from PubChem (CID 91708747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).