[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid

C20H36O4 — CID 89428786

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid
SMILESCC(C)=CCC/C(C)=C\COC(=O)CC(C)C.CC(C)CC(=O)O
InChIInChI=1S/C15H26O2.C5H10O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4;1-4(2)3-5(6)7/h7,9,13H,6,8,10-11H2,1-5H3;4H,3H2,1-2H3,(H,6,7)/b14-9-;
InChIKeyYCLNTVHSPKDNIV-WQRRWHLMSA-N
MW340.50 g/mol
LogP5.39
Rot. Bonds9

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid

[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid (PubChem CID 89428786) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid
PubChem CID89428786
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid
SMILESCC(C)=CCC/C(C)=C\COC(=O)CC(C)C.CC(C)CC(=O)O
InChIInChI=1S/C15H26O2.C5H10O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4;1-4(2)3-5(6)7/h7,9,13H,6,8,10-11H2,1-5H3;4H,3H2,1-2H3,(H,6,7)/b14-9-;
InChIKeyYCLNTVHSPKDNIV-WQRRWHLMSA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid (CID 89428786) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid is CC(C)=CCC/C(C)=C\COC(=O)CC(C)C.CC(C)CC(=O)O.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid?
The InChIKey is YCLNTVHSPKDNIV-WQRRWHLMSA-N. The full InChI is InChI=1S/C15H26O2.C5H10O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4;1-4(2)3-5(6)7/h7,9,13H,6,8,10-11H2,1-5H3;4H,3H2,1-2H3,(H,6,7)/b14-9-;.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid is sourced from PubChem (CID 89428786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).