3,7-dimethyloct-6-en-3-yl 3-oxobutanoate

C14H24O3 — CID 174834791

IUPAC3,7-dimethyloct-6-en-3-yl 3-oxobutanoate
SMILESCCC(C)(CCC=C(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C14H24O3/c1-6-14(5,9-7-8-11(2)3)17-13(16)10-12(4)15/h8H,6-7,9-10H2,1-5H3
InChIKeySTXUATLZCCWKGO-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.42
Rot. Bonds7

About 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate

3,7-dimethyloct-6-en-3-yl 3-oxobutanoate (PubChem CID 174834791) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-en-3-yl 3-oxobutanoate
PubChem CID174834791
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name3,7-dimethyloct-6-en-3-yl 3-oxobutanoate
SMILESCCC(C)(CCC=C(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C14H24O3/c1-6-14(5,9-7-8-11(2)3)17-13(16)10-12(4)15/h8H,6-7,9-10H2,1-5H3
InChIKeySTXUATLZCCWKGO-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.42
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 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate?
The IUPAC name of 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate (CID 174834791) is 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate.
What is the SMILES notation for 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate?
The canonical SMILES for 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate is CCC(C)(CCC=C(C)C)OC(=O)CC(C)=O.
What is the InChIKey of 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate?
The InChIKey is STXUATLZCCWKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-14(5,9-7-8-11(2)3)17-13(16)10-12(4)15/h8H,6-7,9-10H2,1-5H3.
What are the key properties of 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate?
3,7-dimethyloct-6-en-3-yl 3-oxobutanoate has a molecular weight of 240.34 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-en-3-yl 3-oxobutanoate is sourced from PubChem (CID 174834791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).