5-oxohex-1-en-3-yl 3-methoxybutanoate

C11H18O4 — CID 20594474

IUPAC5-oxohex-1-en-3-yl 3-methoxybutanoate
SMILESC=CC(CC(C)=O)OC(=O)CC(C)OC
InChIInChI=1S/C11H18O4/c1-5-10(6-8(2)12)15-11(13)7-9(3)14-4/h5,9-10H,1,6-7H2,2-4H3
InChIKeyODTHOQBEKLCYLH-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.49
Rot. Bonds7

About 5-oxohex-1-en-3-yl 3-methoxybutanoate

5-oxohex-1-en-3-yl 3-methoxybutanoate (PubChem CID 20594474) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 5-oxohex-1-en-3-yl 3-methoxybutanoate.

Molecular Properties

Compound Name5-oxohex-1-en-3-yl 3-methoxybutanoate
PubChem CID20594474
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name5-oxohex-1-en-3-yl 3-methoxybutanoate
SMILESC=CC(CC(C)=O)OC(=O)CC(C)OC
InChIInChI=1S/C11H18O4/c1-5-10(6-8(2)12)15-11(13)7-9(3)14-4/h5,9-10H,1,6-7H2,2-4H3
InChIKeyODTHOQBEKLCYLH-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-acetyloxypent-4-enoate
CID 10976816
[2-(3-Oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate
CID 53471822
1-Methyl-2-propenyl 3-oxobutanoate
CID 14002161
Ethyl 2-methylidene-3-pent-4-enylperoxybutanoate
CID 11085540
[(2R,3S,6R)-3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11231025
[3-acetyloxy-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14157780
Ethyl 3-(2,2-dimethylpropanoyloxy)pent-4-enoate
CID 16663326
Propan-2-yl 3-(methoxymethoxy)pent-4-enoate
CID 16719805
[(3R,4R)-3-acetyl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 134882426
Diethyl 2-(1-methoxyprop-2-enyl)-2-prop-2-enylpropanedioate
CID 134919019
Ethyl 3-prop-2-enoxypent-4-enoate
CID 134980746
ethyl (E,3S)-3-methoxydec-4-enoate
CID 138963669

Frequently Asked Questions

What is the IUPAC name of 5-oxohex-1-en-3-yl 3-methoxybutanoate?
The IUPAC name of 5-oxohex-1-en-3-yl 3-methoxybutanoate (CID 20594474) is 5-oxohex-1-en-3-yl 3-methoxybutanoate.
What is the SMILES notation for 5-oxohex-1-en-3-yl 3-methoxybutanoate?
The canonical SMILES for 5-oxohex-1-en-3-yl 3-methoxybutanoate is C=CC(CC(C)=O)OC(=O)CC(C)OC.
What is the InChIKey of 5-oxohex-1-en-3-yl 3-methoxybutanoate?
The InChIKey is ODTHOQBEKLCYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-10(6-8(2)12)15-11(13)7-9(3)14-4/h5,9-10H,1,6-7H2,2-4H3.
What are the key properties of 5-oxohex-1-en-3-yl 3-methoxybutanoate?
5-oxohex-1-en-3-yl 3-methoxybutanoate has a molecular weight of 214.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohex-1-en-3-yl 3-methoxybutanoate is sourced from PubChem (CID 20594474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).