methyl (E)-5,5-dimethyl-4-oxohex-2-enoate

C9H14O3 — CID 12064839

IUPACmethyl (E)-5,5-dimethyl-4-oxohex-2-enoate
SMILESCOC(=O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C9H14O3/c1-9(2,3)7(10)5-6-8(11)12-4/h5-6H,1-4H3/b6-5+
InChIKeyXPVDNBOOYLQNGW-AATRIKPKSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds2

About methyl (E)-5,5-dimethyl-4-oxohex-2-enoate

methyl (E)-5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 12064839) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (E)-5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5,5-dimethyl-4-oxohex-2-enoate
PubChem CID12064839
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (E)-5,5-dimethyl-4-oxohex-2-enoate
SMILESCOC(=O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C9H14O3/c1-9(2,3)7(10)5-6-8(11)12-4/h5-6H,1-4H3/b6-5+
InChIKeyXPVDNBOOYLQNGW-AATRIKPKSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
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 (E)-5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of methyl (E)-5,5-dimethyl-4-oxohex-2-enoate (CID 12064839) is methyl (E)-5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for methyl (E)-5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for methyl (E)-5,5-dimethyl-4-oxohex-2-enoate is COC(=O)/C=C/C(=O)C(C)(C)C.
What is the InChIKey of methyl (E)-5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is XPVDNBOOYLQNGW-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2,3)7(10)5-6-8(11)12-4/h5-6H,1-4H3/b6-5+.
What are the key properties of methyl (E)-5,5-dimethyl-4-oxohex-2-enoate?
methyl (E)-5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 12064839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).