5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate

C19H28O4 — CID 91695110

IUPAC5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H28O4/c1-6-17(5)23-19(21)12-8-11-18(20)22-14-13-16(4)10-7-9-15(2)3/h1,9,13,17H,7-8,10-12,14H2,2-5H3/b16-13+
InChIKeyXXNPMTKPQJVNKJ-DTQAZKPQSA-N
MW320.43 g/mol
LogP3.96
Rot. Bonds10

About 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate

5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate (PubChem CID 91695110) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate.

Molecular Properties

Compound Name5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
PubChem CID91695110
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
SMILESC#CC(C)OC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H28O4/c1-6-17(5)23-19(21)12-8-11-18(20)22-14-13-16(4)10-7-9-15(2)3/h1,9,13,17H,7-8,10-12,14H2,2-5H3/b16-13+
InChIKeyXXNPMTKPQJVNKJ-DTQAZKPQSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate with MolForge

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Related Compounds

Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, di(neryl) ester
CID 91694958
Glutaric acid, 1,1,1-trifluoroprop-2-yl geranyl ester
CID 91694942
Glutaric acid, 1,1,1-trifluoroprop-2-yl neryl ester
CID 91694945
Glutaric acid, 3-methylbut-2-en-1-yl cis-hex-3-enyl ester
CID 91694876
Glutaric acid, 3-methylbut-2-en-1-yl oct-3-en-2-yl ester
CID 91694910
Glutaric acid, 3-methylbut-2-en-1-yl non-5-yn-3-yl ester
CID 91695116
Glutaric acid, hexa-1,5-dien-3-yl 3-methylbut-2-en-1-yl ester
CID 91695118
Glutaric acid, hex-4-en-1-yl but-3-yn-2-yl ester
CID 91697913
Glutaric acid, 3-methylbut-2-en-1-yl hex-4-yn-3-yl ester
CID 91698788
Glutaric acid, 3-methylbut-2-en-1-yl but-3-yn-2-yl ester
CID 91698789
Glutaric acid, but-3-en-2-yl 3-methylbut-2-en-1-yl ester
CID 91698791

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The IUPAC name of 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate (CID 91695110) is 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate.
What is the SMILES notation for 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The canonical SMILES for 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate is C#CC(C)OC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The InChIKey is XXNPMTKPQJVNKJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-17(5)23-19(21)12-8-11-18(20)22-14-13-16(4)10-7-9-15(2)3/h1,9,13,17H,7-8,10-12,14H2,2-5H3/b16-13+.
What are the key properties of 5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
5-O-but-3-yn-2-yl 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate has a molecular weight of 320.43 g/mol, XLogP of 3.96, 10 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-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate is sourced from PubChem (CID 91695110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).