5-O-but-3-yn-2-yl 1-O-decyl pentanedioate

C19H32O4 — CID 91705441

IUPAC5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-16-22-18(20)14-13-15-19(21)23-17(3)5-2/h2,17H,4,6-16H2,1,3H3
InChIKeyCZRXNPDIMKKJME-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.41
Rot. Bonds14

About 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate

5-O-but-3-yn-2-yl 1-O-decyl pentanedioate (PubChem CID 91705441) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
PubChem CID91705441
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-16-22-18(20)14-13-15-19(21)23-17(3)5-2/h2,17H,4,6-16H2,1,3H3
InChIKeyCZRXNPDIMKKJME-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.41
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

10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
CID 91728687
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
CID 91702124
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-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
5-O-(4-methylpentan-2-yl) 1-O-tetradecyl pentanedioate
CID 91707822
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate (CID 91705441) is 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate is C#CC(C)OC(=O)CCCC(=O)OCCCCCCCCCC.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate?
The InChIKey is CZRXNPDIMKKJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-6-7-8-9-10-11-12-16-22-18(20)14-13-15-19(21)23-17(3)5-2/h2,17H,4,6-16H2,1,3H3.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate?
5-O-but-3-yn-2-yl 1-O-decyl pentanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.41, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-yn-2-yl 1-O-decyl pentanedioate is sourced from PubChem (CID 91705441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).