[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate

C20H34O6 — CID 155167165

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
SMILESCC(=O)OC/C=C(\C)CCC=C(C)C.CCOC(=O)CC1(C)OCCO1
InChIInChI=1S/C12H20O2.C8H14O4/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-3-10-7(9)6-8(2)11-4-5-12-8/h6,8H,5,7,9H2,1-4H3;3-6H2,1-2H3/b11-8+;
InChIKeyQSRAVECASXSWIL-YGCVIUNWSA-N
MW370.49 g/mol
LogP3.94
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate

[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate (PubChem CID 155167165) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
PubChem CID155167165
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
SMILESCC(=O)OC/C=C(\C)CCC=C(C)C.CCOC(=O)CC1(C)OCCO1
InChIInChI=1S/C12H20O2.C8H14O4/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-3-10-7(9)6-8(2)11-4-5-12-8/h6,8H,5,7,9H2,1-4H3;3-6H2,1-2H3/b11-8+;
InChIKeyQSRAVECASXSWIL-YGCVIUNWSA-N
XLogP3.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate (CID 155167165) is [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate is CC(=O)OC/C=C(\C)CCC=C(C)C.CCOC(=O)CC1(C)OCCO1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate?
The InChIKey is QSRAVECASXSWIL-YGCVIUNWSA-N. The full InChI is InChI=1S/C12H20O2.C8H14O4/c1-10(2)6-5-7-11(3)8-9-14-12(4)13;1-3-10-7(9)6-8(2)11-4-5-12-8/h6,8H,5,7,9H2,1-4H3;3-6H2,1-2H3/b11-8+;.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate has a molecular weight of 370.49 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] acetate;ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate is sourced from PubChem (CID 155167165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).