(Z)-5,5,5-trimethoxypent-3-en-2-one

C8H14O4 — CID 21160583

IUPAC(Z)-5,5,5-trimethoxypent-3-en-2-one
SMILESCOC(/C=C\C(C)=O)(OC)OC
InChIInChI=1S/C8H14O4/c1-7(9)5-6-8(10-2,11-3)12-4/h5-6H,1-4H3/b6-5-
InChIKeyKELVGRSLQCNMGL-WAYWQWQTSA-N
MW174.20 g/mol
LogP0.72
Rot. Bonds5

About (Z)-5,5,5-trimethoxypent-3-en-2-one

(Z)-5,5,5-trimethoxypent-3-en-2-one (PubChem CID 21160583) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (Z)-5,5,5-trimethoxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-5,5,5-trimethoxypent-3-en-2-one
PubChem CID21160583
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(Z)-5,5,5-trimethoxypent-3-en-2-one
SMILESCOC(/C=C\C(C)=O)(OC)OC
InChIInChI=1S/C8H14O4/c1-7(9)5-6-8(10-2,11-3)12-4/h5-6H,1-4H3/b6-5-
InChIKeyKELVGRSLQCNMGL-WAYWQWQTSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethoxy-2,5-cyclohexadien-1-one
CID 394648
Methyl (E)-4-oxopent-2-enoate
CID 5363720
diethyl (E,E)-4-oxohepta-2,5-diene-1,7-dioate
CID 10922203
5,5-Dimethoxypent-3-en-2-one
CID 13433795
Methyl 4-oxopent-2-enoate
CID 539069
2,5-Cyclohexadien-1-one, 4,4-dimethoxy-3-methyl-
CID 586404
2,5-Cyclohexadien-1-one, 3,4,4-trimethoxy-
CID 592826
2-Fluoro-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 125485783
2-Fluoro-4,4-dimethoxy-3-methylcyclohexa-2,5-dien-1-one
CID 125486139
2,5-Cyclohexadien-1-one, 2,4,4-trimethoxy-
CID 592741
2-Pentenoic acid, 4,4-dimethoxy-, methyl ester, (E)-
CID 5372706
2,5-Cyclohexadien-1-one, 3-bromo-4,4-dimethoxy-
CID 10955448

Frequently Asked Questions

What is the IUPAC name of (Z)-5,5,5-trimethoxypent-3-en-2-one?
The IUPAC name of (Z)-5,5,5-trimethoxypent-3-en-2-one (CID 21160583) is (Z)-5,5,5-trimethoxypent-3-en-2-one.
What is the SMILES notation for (Z)-5,5,5-trimethoxypent-3-en-2-one?
The canonical SMILES for (Z)-5,5,5-trimethoxypent-3-en-2-one is COC(/C=C\C(C)=O)(OC)OC.
What is the InChIKey of (Z)-5,5,5-trimethoxypent-3-en-2-one?
The InChIKey is KELVGRSLQCNMGL-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H14O4/c1-7(9)5-6-8(10-2,11-3)12-4/h5-6H,1-4H3/b6-5-.
What are the key properties of (Z)-5,5,5-trimethoxypent-3-en-2-one?
(Z)-5,5,5-trimethoxypent-3-en-2-one has a molecular weight of 174.20 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5,5-trimethoxypent-3-en-2-one is sourced from PubChem (CID 21160583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).