[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate

C14H22O3 — CID 54611954

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8-
InChIKeyRYILZWKGLGVPOC-WQLSENKSSA-N
MW238.33 g/mol
LogP3.20
Rot. Bonds7

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate

[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate (PubChem CID 54611954) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate
PubChem CID54611954
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8-
InChIKeyRYILZWKGLGVPOC-WQLSENKSSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-oxobutanoate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate (CID 54611954) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate is CC(=O)CC(=O)OC/C=C(/C)CCC=C(C)C.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate?
The InChIKey is RYILZWKGLGVPOC-WQLSENKSSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-oxobutanoate has a molecular weight of 238.33 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 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-oxobutanoate is sourced from PubChem (CID 54611954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).