methyl (E)-3-methyl-7-oxohept-2-enoate

C9H14O3 — CID 135039056

IUPACmethyl (E)-3-methyl-7-oxohept-2-enoate
SMILESCOC(=O)/C=C(\C)CCCC=O
InChIInChI=1S/C9H14O3/c1-8(5-3-4-6-10)7-9(11)12-2/h6-7H,3-5H2,1-2H3/b8-7+
InChIKeyIZGQGWGVFSVNJD-BQYQJAHWSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About methyl (E)-3-methyl-7-oxohept-2-enoate

methyl (E)-3-methyl-7-oxohept-2-enoate (PubChem CID 135039056) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (E)-3-methyl-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methyl-7-oxohept-2-enoate
PubChem CID135039056
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (E)-3-methyl-7-oxohept-2-enoate
SMILESCOC(=O)/C=C(\C)CCCC=O
InChIInChI=1S/C9H14O3/c1-8(5-3-4-6-10)7-9(11)12-2/h6-7H,3-5H2,1-2H3/b8-7+
InChIKeyIZGQGWGVFSVNJD-BQYQJAHWSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methyl-7-oxohept-2-enoate?
The IUPAC name of methyl (E)-3-methyl-7-oxohept-2-enoate (CID 135039056) is methyl (E)-3-methyl-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-3-methyl-7-oxohept-2-enoate?
The canonical SMILES for methyl (E)-3-methyl-7-oxohept-2-enoate is COC(=O)/C=C(\C)CCCC=O.
What is the InChIKey of methyl (E)-3-methyl-7-oxohept-2-enoate?
The InChIKey is IZGQGWGVFSVNJD-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(5-3-4-6-10)7-9(11)12-2/h6-7H,3-5H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-methyl-7-oxohept-2-enoate?
methyl (E)-3-methyl-7-oxohept-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyl-7-oxohept-2-enoate is sourced from PubChem (CID 135039056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).