(E)-1-methoxy-2-methylpent-1-en-3-one

C7H12O2 — CID 12532648

IUPAC(E)-1-methoxy-2-methylpent-1-en-3-one
SMILESCCC(=O)/C(C)=C/OC
InChIInChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h5H,4H2,1-3H3/b6-5+
InChIKeyAIFFWMXMBCHYFL-AATRIKPKSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds3

About (E)-1-methoxy-2-methylpent-1-en-3-one

(E)-1-methoxy-2-methylpent-1-en-3-one (PubChem CID 12532648) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-1-methoxy-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-methoxy-2-methylpent-1-en-3-one
PubChem CID12532648
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-1-methoxy-2-methylpent-1-en-3-one
SMILESCCC(=O)/C(C)=C/OC
InChIInChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h5H,4H2,1-3H3/b6-5+
InChIKeyAIFFWMXMBCHYFL-AATRIKPKSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Ethoxymethylene)pentane-2,4-dione
CID 240418
2,4-Pentanedione, 3-(methoxymethylene)-
CID 5323718
2,3,5-Trimethylpyran-4-one
CID 15055118
CID 78088573
CID 78088573
3,5-Dimethyl-4H-pyran-4-one
CID 579951
ethane;(Z)-4-methoxy-3-methylbut-3-en-2-one
CID 141798139
(3E)-3-(methoxymethylidene)pent-4-en-2-one
CID 71507795
1-Ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one
CID 71501382
1-Methoxy-3-keto-4-methyl-1,4-pentadiene
CID 5367961
[(E)-2-methyl-3-oxopent-1-enyl] acetate
CID 2753143
1-Acetoxy-2-methyl-1-pentene-3-one
CID 4002931
(Z)-2-methyl-3-oxobut-1-en-1-olate
CID 5897205

Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-2-methylpent-1-en-3-one?
The IUPAC name of (E)-1-methoxy-2-methylpent-1-en-3-one (CID 12532648) is (E)-1-methoxy-2-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-methoxy-2-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-methoxy-2-methylpent-1-en-3-one is CCC(=O)/C(C)=C/OC.
What is the InChIKey of (E)-1-methoxy-2-methylpent-1-en-3-one?
The InChIKey is AIFFWMXMBCHYFL-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h5H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-methoxy-2-methylpent-1-en-3-one?
(E)-1-methoxy-2-methylpent-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-2-methylpent-1-en-3-one is sourced from PubChem (CID 12532648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).