1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate

C17H30O4 — CID 91706760

IUPAC1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C17H30O4/c1-5-7-8-9-13-20-16(18)11-10-12-17(19)21-15(6-2)14(3)4/h8-9,14-15H,5-7,10-13H2,1-4H3/b9-8+
InChIKeyHJYGRPRTXYGCNJ-CMDGGOBGSA-N
MW298.42 g/mol
LogP4.03
Rot. Bonds11

About 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate

1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate (PubChem CID 91706760) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
PubChem CID91706760
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OC(CC)C(C)C
InChIInChI=1S/C17H30O4/c1-5-7-8-9-13-20-16(18)11-10-12-17(19)21-15(6-2)14(3)4/h8-9,14-15H,5-7,10-13H2,1-4H3/b9-8+
InChIKeyHJYGRPRTXYGCNJ-CMDGGOBGSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate with MolForge

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Related Compounds

Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303
Glutaric acid, 1,1,1-trifluoroprop-2-yl oct-3-en-2-yl ester
CID 91734371
Glutaric acid, 2,2,3,3-tetrafluoropropyl oct-3-en-2-yl ester
CID 91736561
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl oct-3-en-2-yl ester
CID 91742882
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
Cyclobutanecarboxylic acid, oct-3-en-2-yl ester
CID 5353090
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, oct-1-en-3-yl 3-methylbut-2-en-1-yl ester
CID 91694911

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate (CID 91706760) is 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate is CCC/C=C/COC(=O)CCCC(=O)OC(CC)C(C)C.
What is the InChIKey of 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
The InChIKey is HJYGRPRTXYGCNJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-7-8-9-13-20-16(18)11-10-12-17(19)21-15(6-2)14(3)4/h8-9,14-15H,5-7,10-13H2,1-4H3/b9-8+.
What are the key properties of 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate?
1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate is sourced from PubChem (CID 91706760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).