methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate

C11H16O5 — CID 10966247

IUPACmethyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate
SMILESCOC(=O)/C=C/C(=O)CC[C@H](C)OC(C)=O
InChIInChI=1S/C11H16O5/c1-8(16-9(2)12)4-5-10(13)6-7-11(14)15-3/h6-8H,4-5H2,1-3H3/b7-6+/t8-/m0/s1
InChIKeyJQBYXKMRHJYDQW-CZEYKFRCSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds6

About methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate

methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate (PubChem CID 10966247) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate.

Molecular Properties

Compound Namemethyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate
PubChem CID10966247
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate
SMILESCOC(=O)/C=C/C(=O)CC[C@H](C)OC(C)=O
InChIInChI=1S/C11H16O5/c1-8(16-9(2)12)4-5-10(13)6-7-11(14)15-3/h6-8H,4-5H2,1-3H3/b7-6+/t8-/m0/s1
InChIKeyJQBYXKMRHJYDQW-CZEYKFRCSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8R,16R)-(-)-pyrenophorin
CID 11109605
(3Z,11Z)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
CID 6438429
Ufcywvgymrdumx-pkvxpvjzsa-
CID 11601572
(3E,11E)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
CID 5467645
CID 6444323
CID 6444323
diethyl (E)-4-oxohept-2-enedioate
CID 44389472
(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione
CID 134157703
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
Patulolide A
CID 6438683
Patulolide B
CID 6444101
Pyrenophorin
CID 5372417
Grahamimycin A
CID 6441867

Frequently Asked Questions

What is the IUPAC name of methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate?
The IUPAC name of methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate (CID 10966247) is methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate.
What is the SMILES notation for methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate?
The canonical SMILES for methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate is COC(=O)/C=C/C(=O)CC[C@H](C)OC(C)=O.
What is the InChIKey of methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate?
The InChIKey is JQBYXKMRHJYDQW-CZEYKFRCSA-N. The full InChI is InChI=1S/C11H16O5/c1-8(16-9(2)12)4-5-10(13)6-7-11(14)15-3/h6-8H,4-5H2,1-3H3/b7-6+/t8-/m0/s1.
What are the key properties of methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate?
methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7S)-7-acetyloxy-4-oxooct-2-enoate is sourced from PubChem (CID 10966247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).