(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate

C15H20O4 — CID 141377778

IUPAC(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate
SMILESC=CC(=O)C(CC)C(OC(=O)/C(C)=C/C)C(=O)C=C
InChIInChI=1S/C15H20O4/c1-6-10(5)15(18)19-14(13(17)9-4)11(7-2)12(16)8-3/h6,8-9,11,14H,3-4,7H2,1-2,5H3/b10-6+
InChIKeyNHLKNCXAYBPZCQ-UXBLZVDNSA-N
MW264.32 g/mol
LogP2.40
Rot. Bonds8

About (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate

(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate (PubChem CID 141377778) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate
PubChem CID141377778
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate
SMILESC=CC(=O)C(CC)C(OC(=O)/C(C)=C/C)C(=O)C=C
InChIInChI=1S/C15H20O4/c1-6-10(5)15(18)19-14(13(17)9-4)11(7-2)12(16)8-3/h6,8-9,11,14H,3-4,7H2,1-2,5H3/b10-6+
InChIKeyNHLKNCXAYBPZCQ-UXBLZVDNSA-N
XLogP2.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
[(1R,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-but-2-enoate
CID 162854298
(5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 89059125
methyl (E,4R,5S,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
CID 10038865
(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5-dioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
CID 10427111
ethyl (E)-8-acetyloxy-6-methyl-7-oxooct-2-enoate
CID 10491279
ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate
CID 10705214
methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate
CID 10910482
[6-Oxo-1-(2-oxopropyl)-3-propan-2-ylcyclohexa-2,4-dien-1-yl] acetate
CID 21598733
methyl (E,4R,5R,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
CID 101642074
methyl (E,4S,5R,6R)-4-acetyloxy-6-methoxy-5-methyl-7-oxooct-2-enoate
CID 101642075
[5-(2-Methylprop-2-enoyloxy)-3,6-dioxoocta-1,7-dien-4-yl] 2-methylprop-2-enoate
CID 157071416

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate?
The IUPAC name of (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate (CID 141377778) is (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate is C=CC(=O)C(CC)C(OC(=O)/C(C)=C/C)C(=O)C=C.
What is the InChIKey of (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate?
The InChIKey is NHLKNCXAYBPZCQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H20O4/c1-6-10(5)15(18)19-14(13(17)9-4)11(7-2)12(16)8-3/h6,8-9,11,14H,3-4,7H2,1-2,5H3/b10-6+.
What are the key properties of (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate?
(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 141377778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).