methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate

C11H16O4 — CID 11321814

IUPACmethyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C(C)C)COC(C)=O
InChIInChI=1S/C11H16O4/c1-8(2)5-6-10(11(13)14-4)7-15-9(3)12/h5-6H,7H2,1-4H3/b10-6+
InChIKeyRAAASUJJRFRASP-UXBLZVDNSA-N
MW212.24 g/mol
LogP1.62
Rot. Bonds4

About methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate

methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate (PubChem CID 11321814) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate
PubChem CID11321814
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C(C)C)COC(C)=O
InChIInChI=1S/C11H16O4/c1-8(2)5-6-10(11(13)14-4)7-15-9(3)12/h5-6H,7H2,1-4H3/b10-6+
InChIKeyRAAASUJJRFRASP-UXBLZVDNSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
2-oxopropyl acetate;bis(vanadium)
CID 175077929
[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
CID 59775571
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
methanol;2-oxopropyl acetate
CID 174729097
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate (CID 11321814) is methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate is COC(=O)/C(=C/C=C(C)C)COC(C)=O.
What is the InChIKey of methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate?
The InChIKey is RAAASUJJRFRASP-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(2)5-6-10(11(13)14-4)7-15-9(3)12/h5-6H,7H2,1-4H3/b10-6+.
What are the key properties of methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate?
methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate has a molecular weight of 212.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 11321814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).