methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate

C16H24O3 — CID 146683333

IUPACmethyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate
SMILESCCC(C)CC(C)C=C(C)C1=CC(=CC(=O)OC)O1
InChIInChI=1S/C16H24O3/c1-6-11(2)7-12(3)8-13(4)15-9-14(19-15)10-16(17)18-5/h8-12H,6-7H2,1-5H3
InChIKeyCLUMGRFRMRCNKL-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate

methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate (PubChem CID 146683333) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate
PubChem CID146683333
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate
SMILESCCC(C)CC(C)C=C(C)C1=CC(=CC(=O)OC)O1
InChIInChI=1S/C16H24O3/c1-6-11(2)7-12(3)8-13(4)15-9-14(19-15)10-16(17)18-5/h8-12H,6-7H2,1-5H3
InChIKeyCLUMGRFRMRCNKL-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate?
The IUPAC name of methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate (CID 146683333) is methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate.
What is the SMILES notation for methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate?
The canonical SMILES for methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate is CCC(C)CC(C)C=C(C)C1=CC(=CC(=O)OC)O1.
What is the InChIKey of methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate?
The InChIKey is CLUMGRFRMRCNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-11(2)7-12(3)8-13(4)15-9-14(19-15)10-16(17)18-5/h8-12H,6-7H2,1-5H3.
What are the key properties of methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate?
methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate has a molecular weight of 264.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4,6-dimethyloct-2-en-2-yl)oxet-2-ylidene]acetate is sourced from PubChem (CID 146683333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).