methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate

C18H26O6 — CID 134922596

IUPACmethyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate
SMILESCOC(=O)/C=C(\C/C=C(/C)CC=O)[C@@]1(C)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C18H26O6/c1-12(9-10-19)7-8-13(11-14(20)22-6)18(5)15(21)23-16(24-18)17(2,3)4/h7,10-11,16H,8-9H2,1-6H3/b12-7-,13-11+/t16-,18+/m0/s1
InChIKeyOFOORIUZKKSCJH-HPFXXOMFSA-N
MW338.40 g/mol
LogP2.72
Rot. Bonds6

About methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate

methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate (PubChem CID 134922596) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate
PubChem CID134922596
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namemethyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate
SMILESCOC(=O)/C=C(\C/C=C(/C)CC=O)[C@@]1(C)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C18H26O6/c1-12(9-10-19)7-8-13(11-14(20)22-6)18(5)15(21)23-16(24-18)17(2,3)4/h7,10-11,16H,8-9H2,1-6H3/b12-7-,13-11+/t16-,18+/m0/s1
InChIKeyOFOORIUZKKSCJH-HPFXXOMFSA-N
XLogP2.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate?
The IUPAC name of methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate (CID 134922596) is methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate.
What is the SMILES notation for methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate?
The canonical SMILES for methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate is COC(=O)/C=C(\C/C=C(/C)CC=O)[C@@]1(C)O[C@@H](C(C)(C)C)OC1=O.
What is the InChIKey of methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate?
The InChIKey is OFOORIUZKKSCJH-HPFXXOMFSA-N. The full InChI is InChI=1S/C18H26O6/c1-12(9-10-19)7-8-13(11-14(20)22-6)18(5)15(21)23-16(24-18)17(2,3)4/h7,10-11,16H,8-9H2,1-6H3/b12-7-,13-11+/t16-,18+/m0/s1.
What are the key properties of methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate?
methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate has a molecular weight of 338.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate is sourced from PubChem (CID 134922596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).