methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate

C10H16O5 — CID 142044699

IUPACmethyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
SMILESCOC(=O)/C=C(/OC)C(C)C(C=O)OC
InChIInChI=1S/C10H16O5/c1-7(9(6-11)14-3)8(13-2)5-10(12)15-4/h5-7,9H,1-4H3/b8-5+
InChIKeySAYBZWYDTUFZLV-VMPITWQZSA-N
MW216.23 g/mol
LogP0.54
Rot. Bonds6

About methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate

methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate (PubChem CID 142044699) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
PubChem CID142044699
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
SMILESCOC(=O)/C=C(/OC)C(C)C(C=O)OC
InChIInChI=1S/C10H16O5/c1-7(9(6-11)14-3)8(13-2)5-10(12)15-4/h5-7,9H,1-4H3/b8-5+
InChIKeySAYBZWYDTUFZLV-VMPITWQZSA-N
XLogP0.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methoxy-5-methyl-6-oxo-2,3-dihydropyran-2-carbaldehyde
CID 16115685
methyl (2E,4R,5S)-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 17747933
methyl (Z)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 15405442
Methyl 3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 57247473
methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
CID 59954693
(E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoic acid
CID 88230804
(Z)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoic acid
CID 88230805
ethyl (4R)-4-[(2S)-2-formyl-2,3-dihydrofuran-5-yl]cyclohexa-1,5-diene-1-carboxylate
CID 122535952
ethyl (Z,4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 140698044
ethyl (Z)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154013536
ethyl (4S,5R)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154324984
tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate
CID 163681235

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate?
The IUPAC name of methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate (CID 142044699) is methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate.
What is the SMILES notation for methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate?
The canonical SMILES for methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate is COC(=O)/C=C(/OC)C(C)C(C=O)OC.
What is the InChIKey of methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate?
The InChIKey is SAYBZWYDTUFZLV-VMPITWQZSA-N. The full InChI is InChI=1S/C10H16O5/c1-7(9(6-11)14-3)8(13-2)5-10(12)15-4/h5-7,9H,1-4H3/b8-5+.
What are the key properties of methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate?
methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate has a molecular weight of 216.23 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate is sourced from PubChem (CID 142044699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).