methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate

C14H20O5 — CID 11277179

IUPACmethyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate
SMILESCC/C=C/C=C/[C@](C)(OC(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C14H20O5/c1-5-6-7-8-9-14(3,13(17)18-4)19-12(16)10-11(2)15/h6-9H,5,10H2,1-4H3/b7-6+,9-8+/t14-/m0/s1
InChIKeyGODBDDPYOQSXSQ-LWBNTUFGSA-N
MW268.31 g/mol
LogP1.96
Rot. Bonds7

About methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate

methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate (PubChem CID 11277179) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate
PubChem CID11277179
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate
SMILESCC/C=C/C=C/[C@](C)(OC(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C14H20O5/c1-5-6-7-8-9-14(3,13(17)18-4)19-12(16)10-11(2)15/h6-9H,5,10H2,1-4H3/b7-6+,9-8+/t14-/m0/s1
InChIKeyGODBDDPYOQSXSQ-LWBNTUFGSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 102352154
2-Methyl-3,5-hexadien-2-ol acetoacetate
CID 129809839
methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate
CID 134870960
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-6-methyl-, diethyl ester
CID 565728
Ethyl 6-acetyl-2,5-dihydropyran-6-carboxylate
CID 89692977
(2S,3E,4Z)-3-ethylidene-2-(3-oxobutanoyloxy)hepta-4,6-dienoic acid
CID 129147733
Tert-butyl 1-methoxy-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 149619702
Tert-butyl 4-ethyl-1-methoxycyclohexa-2,4-diene-1-carboxylate
CID 151594172
dipropyl 2H-furan-5,5-dicarboxylate
CID 175044096
dimethyl 2H-furan-5,5-dicarboxylate
CID 175046304
dibutyl 2H-furan-5,5-dicarboxylate
CID 175048971

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate?
The IUPAC name of methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate (CID 11277179) is methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate.
What is the SMILES notation for methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate?
The canonical SMILES for methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate is CC/C=C/C=C/[C@](C)(OC(=O)CC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate?
The InChIKey is GODBDDPYOQSXSQ-LWBNTUFGSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-6-7-8-9-14(3,13(17)18-4)19-12(16)10-11(2)15/h6-9H,5,10H2,1-4H3/b7-6+,9-8+/t14-/m0/s1.
What are the key properties of methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate?
methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate has a molecular weight of 268.31 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate is sourced from PubChem (CID 11277179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).