3,7-dimethyloct-6-enyl 2-oxobutanoate

C14H24O3 — CID 12965182

IUPAC3,7-dimethyloct-6-enyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C14H24O3/c1-5-13(15)14(16)17-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
InChIKeyNCHIDZIGKLKDLY-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2-oxobutanoate

3,7-dimethyloct-6-enyl 2-oxobutanoate (PubChem CID 12965182) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-oxobutanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-oxobutanoate
PubChem CID12965182
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name3,7-dimethyloct-6-enyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C14H24O3/c1-5-13(15)14(16)17-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
InChIKeyNCHIDZIGKLKDLY-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-enyl 2-oxobutanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-oxobutanoate (CID 12965182) is 3,7-dimethyloct-6-enyl 2-oxobutanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-oxobutanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-oxobutanoate is CCC(=O)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-oxobutanoate?
The InChIKey is NCHIDZIGKLKDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-13(15)14(16)17-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-oxobutanoate?
3,7-dimethyloct-6-enyl 2-oxobutanoate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2-oxobutanoate is sourced from PubChem (CID 12965182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).