1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate

C11H16O5 — CID 58992267

IUPAC1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate
SMILESC=CC(=O)CCCOC(=O)CCC(=O)OC
InChIInChI=1S/C11H16O5/c1-3-9(12)5-4-8-16-11(14)7-6-10(13)15-2/h3H,1,4-8H2,2H3
InChIKeyZVZZZMGCCZIZRE-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds8

About 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate

1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate (PubChem CID 58992267) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate
PubChem CID58992267
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate
SMILESC=CC(=O)CCCOC(=O)CCC(=O)OC
InChIInChI=1S/C11H16O5/c1-3-9(12)5-4-8-16-11(14)7-6-10(13)15-2/h3H,1,4-8H2,2H3
InChIKeyZVZZZMGCCZIZRE-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Oxohex-5-enyl acetate
CID 139588464
4-Oxo-hex-5-enoic acid ethyl ester
CID 3028615
Succinic acid, di(hex-5-en-1-yl) ester
CID 11266048
2,4-Dioxo-5-hexenoic acid ethyl ester
CID 129826584
Succinic acid, hexyl pent-4-enyl ester
CID 91701746
4-Oxohex-5-enyl butanoate
CID 20675033
Tert-butyl 4-oxohex-5-enoate
CID 23554123
Bis(4-oxohex-5-enyl) butanedioate
CID 53971910
Bis(3-oxopent-4-enyl) butanedioate
CID 57076740
6-Propoxyhex-1-en-3-one
CID 57272050
4-Oxopentyl hex-5-enoate
CID 57895360
4-Oxohex-5-enyl 2-methylpropanoate
CID 58298943

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate?
The IUPAC name of 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate (CID 58992267) is 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate is C=CC(=O)CCCOC(=O)CCC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate?
The InChIKey is ZVZZZMGCCZIZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-9(12)5-4-8-16-11(14)7-6-10(13)15-2/h3H,1,4-8H2,2H3.
What are the key properties of 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate?
1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(4-oxohex-5-enyl) butanedioate is sourced from PubChem (CID 58992267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).