5,5-dimethoxy-3-methylpent-3-en-2-one

C8H14O3 — CID 154128160

IUPAC5,5-dimethoxy-3-methylpent-3-en-2-one
SMILESCOC(C=C(C)C(C)=O)OC
InChIInChI=1S/C8H14O3/c1-6(7(2)9)5-8(10-3)11-4/h5,8H,1-4H3
InChIKeyMXVNUXZQRXWKBU-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.14
Rot. Bonds4

About 5,5-dimethoxy-3-methylpent-3-en-2-one

5,5-dimethoxy-3-methylpent-3-en-2-one (PubChem CID 154128160) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5,5-dimethoxy-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name5,5-dimethoxy-3-methylpent-3-en-2-one
PubChem CID154128160
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5,5-dimethoxy-3-methylpent-3-en-2-one
SMILESCOC(C=C(C)C(C)=O)OC
InChIInChI=1S/C8H14O3/c1-6(7(2)9)5-8(10-3)11-4/h5,8H,1-4H3
InChIKeyMXVNUXZQRXWKBU-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
(E)-5-methoxy-3-methylhex-3-en-2-one
CID 87291247
(3Z)-3-(2,2-dimethoxyethylidene)heptan-2-one
CID 87458254
(Z)-5-bromo-3-methylhex-3-en-2-one
CID 163966272
(E)-5-chloro-3-methylhex-3-en-2-one
CID 13403112
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-3-en-2-one
CID 42643391
(E)-N-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]-4,4-dimethoxy-2-methylbut-2-en-1-amine
CID 11108516
[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate
CID 88810997
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
5-hydroxy-3,8-dimethylnon-3-en-2-one
CID 91315796
(E)-1,1-dimethoxy-3-methylhept-2-ene
CID 13244487
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxy-3-methylpent-3-en-2-one?
The IUPAC name of 5,5-dimethoxy-3-methylpent-3-en-2-one (CID 154128160) is 5,5-dimethoxy-3-methylpent-3-en-2-one.
What is the SMILES notation for 5,5-dimethoxy-3-methylpent-3-en-2-one?
The canonical SMILES for 5,5-dimethoxy-3-methylpent-3-en-2-one is COC(C=C(C)C(C)=O)OC.
What is the InChIKey of 5,5-dimethoxy-3-methylpent-3-en-2-one?
The InChIKey is MXVNUXZQRXWKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(7(2)9)5-8(10-3)11-4/h5,8H,1-4H3.
What are the key properties of 5,5-dimethoxy-3-methylpent-3-en-2-one?
5,5-dimethoxy-3-methylpent-3-en-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxy-3-methylpent-3-en-2-one is sourced from PubChem (CID 154128160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).