3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate

C22H36O3 — CID 88834465

IUPAC3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)COC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H36O3/c1-8-22(7,15-10-12-19(4)5)25-21(23)17-24-16-14-20(6)13-9-11-18(2)3/h8,11-12,14H,1,9-10,13,15-17H2,2-7H3/b20-14+
InChIKeyXFBFHZGJCRBJJM-XSFVSMFZSA-N
MW348.53 g/mol
LogP5.93
Rot. Bonds12

About 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate

3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate (PubChem CID 88834465) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate
PubChem CID88834465
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)COC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H36O3/c1-8-22(7,15-10-12-19(4)5)25-21(23)17-24-16-14-20(6)13-9-11-18(2)3/h8,11-12,14H,1,9-10,13,15-17H2,2-7H3/b20-14+
InChIKeyXFBFHZGJCRBJJM-XSFVSMFZSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate (CID 88834465) is 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate is C=CC(C)(CCC=C(C)C)OC(=O)COC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate?
The InChIKey is XFBFHZGJCRBJJM-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H36O3/c1-8-22(7,15-10-12-19(4)5)25-21(23)17-24-16-14-20(6)13-9-11-18(2)3/h8,11-12,14H,1,9-10,13,15-17H2,2-7H3/b20-14+.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate?
3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate has a molecular weight of 348.53 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetate is sourced from PubChem (CID 88834465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).