2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate

C14H24O4 — CID 91171427

IUPAC2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate
SMILESCCC(=O)CC(=CC(=O)OC(C)(C)C(C)C)OC
InChIInChI=1S/C14H24O4/c1-7-11(15)8-12(17-6)9-13(16)18-14(4,5)10(2)3/h9-10H,7-8H2,1-6H3
InChIKeyFNJABXKTBBOKRO-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds7

About 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate

2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate (PubChem CID 91171427) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate
PubChem CID91171427
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate
SMILESCCC(=O)CC(=CC(=O)OC(C)(C)C(C)C)OC
InChIInChI=1S/C14H24O4/c1-7-11(15)8-12(17-6)9-13(16)18-14(4,5)10(2)3/h9-10H,7-8H2,1-6H3
InChIKeyFNJABXKTBBOKRO-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate?
The IUPAC name of 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate (CID 91171427) is 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate.
What is the SMILES notation for 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate?
The canonical SMILES for 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate is CCC(=O)CC(=CC(=O)OC(C)(C)C(C)C)OC.
What is the InChIKey of 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate?
The InChIKey is FNJABXKTBBOKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-11(15)8-12(17-6)9-13(16)18-14(4,5)10(2)3/h9-10H,7-8H2,1-6H3.
What are the key properties of 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate?
2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yl 3-methoxy-5-oxohept-2-enoate is sourced from PubChem (CID 91171427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).