[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate

C20H34O4 — CID 74329007

IUPAC[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
SMILESCC(=CCOC(=O)CC(C)C)CCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3
InChIKeyJEJKMYCLMRJPPT-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.84
Rot. Bonds11

About [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate

[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate (PubChem CID 74329007) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
PubChem CID74329007
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
SMILESCC(=CCOC(=O)CC(C)C)CCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3
InChIKeyJEJKMYCLMRJPPT-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.84
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 [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate?
The IUPAC name of [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate (CID 74329007) is [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate.
What is the SMILES notation for [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate?
The canonical SMILES for [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate is CC(=CCOC(=O)CC(C)C)CCC=C(C)COC(=O)CC(C)C.
What is the InChIKey of [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate?
The InChIKey is JEJKMYCLMRJPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3.
What are the key properties of [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate?
[3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate has a molecular weight of 338.49 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate is sourced from PubChem (CID 74329007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).