1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate

C19H32O4 — CID 91694823

IUPAC1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C19H32O4/c1-14(2)8-7-9-16(5)12-13-22-18(20)10-11-19(21)23-17(6)15(3)4/h8,12,15,17H,7,9-11,13H2,1-6H3/b16-12+
InChIKeyZWQLBJVZPXVSNQ-FOWTUZBSSA-N
MW324.46 g/mol
LogP4.59
Rot. Bonds10

About 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate

1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate (PubChem CID 91694823) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate
PubChem CID91694823
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C19H32O4/c1-14(2)8-7-9-16(5)12-13-22-18(20)10-11-19(21)23-17(6)15(3)4/h8,12,15,17H,7,9-11,13H2,1-6H3/b16-12+
InChIKeyZWQLBJVZPXVSNQ-FOWTUZBSSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate?
The IUPAC name of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate (CID 91694823) is 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate?
The canonical SMILES for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate?
The InChIKey is ZWQLBJVZPXVSNQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H32O4/c1-14(2)8-7-9-16(5)12-13-22-18(20)10-11-19(21)23-17(6)15(3)4/h8,12,15,17H,7,9-11,13H2,1-6H3/b16-12+.
What are the key properties of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate?
1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(3-methylbutan-2-yl) butanedioate is sourced from PubChem (CID 91694823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).