ethyl 5-methyl-4-oxohex-5-enoate

C9H14O3 — CID 13495322

IUPACethyl 5-methyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CCC(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-12-9(11)6-5-8(10)7(2)3/h2,4-6H2,1,3H3
InChIKeyFQOLFDIRADVQRW-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About ethyl 5-methyl-4-oxohex-5-enoate

ethyl 5-methyl-4-oxohex-5-enoate (PubChem CID 13495322) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxohex-5-enoate
PubChem CID13495322
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 5-methyl-4-oxohex-5-enoate
SMILESC=C(C)C(=O)CCC(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-12-9(11)6-5-8(10)7(2)3/h2,4-6H2,1,3H3
InChIKeyFQOLFDIRADVQRW-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-methylhex-5-enoate
CID 557516
Butyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetate
CID 139583826
5,5,6,6,6-Pentafluorohexyl 3-methylidene-4-oxohexanoate
CID 91004129
Ethyl 2-methylene-4-oxopentanoate
CID 643168
Ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
Ethyl 2-methylene-4-oxohexanoate
CID 643179
Ethyl 5-methyl-2-methylidene-4-oxohexanoate
CID 15265044
Methyl 4-methylidene-5-oxohexanoate
CID 10678470
Methyl 5-methyl-4-oxohex-5-enoate
CID 14395382
Ethyl 7-methyl-4-oxooct-6-enoate
CID 14937136
Methyl 5-formylhex-5-enoate
CID 18968244
6-Acetoxy-2-methylene-hexanal
CID 18991560

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxohex-5-enoate?
The IUPAC name of ethyl 5-methyl-4-oxohex-5-enoate (CID 13495322) is ethyl 5-methyl-4-oxohex-5-enoate.
What is the SMILES notation for ethyl 5-methyl-4-oxohex-5-enoate?
The canonical SMILES for ethyl 5-methyl-4-oxohex-5-enoate is C=C(C)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 5-methyl-4-oxohex-5-enoate?
The InChIKey is FQOLFDIRADVQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-12-9(11)6-5-8(10)7(2)3/h2,4-6H2,1,3H3.
What are the key properties of ethyl 5-methyl-4-oxohex-5-enoate?
ethyl 5-methyl-4-oxohex-5-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 ethyl 5-methyl-4-oxohex-5-enoate is sourced from PubChem (CID 13495322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).