[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate

C18H30O4 — CID 175733301

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate
SMILESCCC1COC(C)(CC(=O)OC/C=C(\C)CCC=C(C)C)O1
InChIInChI=1S/C18H30O4/c1-6-16-13-21-18(5,22-16)12-17(19)20-11-10-15(4)9-7-8-14(2)3/h8,10,16H,6-7,9,11-13H2,1-5H3/b15-10+
InChIKeyAVJTUROOXGOKIS-XNTDXEJSSA-N
MW310.43 g/mol
LogP4.15
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate (PubChem CID 175733301) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate
PubChem CID175733301
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate
SMILESCCC1COC(C)(CC(=O)OC/C=C(\C)CCC=C(C)C)O1
InChIInChI=1S/C18H30O4/c1-6-16-13-21-18(5,22-16)12-17(19)20-11-10-15(4)9-7-8-14(2)3/h8,10,16H,6-7,9,11-13H2,1-5H3/b15-10+
InChIKeyAVJTUROOXGOKIS-XNTDXEJSSA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.15
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 [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate (CID 175733301) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate is CCC1COC(C)(CC(=O)OC/C=C(\C)CCC=C(C)C)O1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate?
The InChIKey is AVJTUROOXGOKIS-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-16-13-21-18(5,22-16)12-17(19)20-11-10-15(4)9-7-8-14(2)3/h8,10,16H,6-7,9,11-13H2,1-5H3/b15-10+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate has a molecular weight of 310.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethyl-2-methyl-1,3-dioxolan-2-yl)acetate is sourced from PubChem (CID 175733301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).