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

C21H36O4 — CID 91694824

IUPAC1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O4/c1-6-7-8-12-19(5)25-21(23)14-13-20(22)24-16-15-18(4)11-9-10-17(2)3/h10,15,19H,6-9,11-14,16H2,1-5H3/b18-15+
InChIKeyUGZADRPOGUMZED-OBGWFSINSA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds13

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

1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate (PubChem CID 91694824) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate
PubChem CID91694824
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate
SMILESCCCCCC(C)OC(=O)CCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O4/c1-6-7-8-12-19(5)25-21(23)14-13-20(22)24-16-15-18(4)11-9-10-17(2)3/h10,15,19H,6-9,11-14,16H2,1-5H3/b18-15+
InChIKeyUGZADRPOGUMZED-OBGWFSINSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptan-2-yl butanedioate?
The IUPAC name of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate (CID 91694824) is 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate.
What is the SMILES notation for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate?
The canonical SMILES for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate is CCCCCC(C)OC(=O)CCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate?
The InChIKey is UGZADRPOGUMZED-OBGWFSINSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-7-8-12-19(5)25-21(23)14-13-20(22)24-16-15-18(4)11-9-10-17(2)3/h10,15,19H,6-9,11-14,16H2,1-5H3/b18-15+.
What are the key properties of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate?
1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-heptan-2-yl butanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.51, 13 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-heptan-2-yl butanedioate is sourced from PubChem (CID 91694824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).