4-methyl-4-methylpent-1-en-3-one

C7H11O+ — CID 134972588

IUPAC4-methyl-4-methylpent-1-en-3-one
SMILESC=CC(=O)C([CH2+])(C)C
InChIInChI=1S/C7H11O/c1-5-6(8)7(2,3)4/h5H,1-2H2,3-4H3/q+1
InChIKeyZRGCOFSTVGSGGS-UHFFFAOYSA-N
MW111.16 g/mol
LogP1.60
Rot. Bonds2

About 4-methyl-4-methylpent-1-en-3-one

4-methyl-4-methylpent-1-en-3-one (PubChem CID 134972588) has the molecular formula C7H11O+ and a molecular weight of 111.16 g/mol. Its IUPAC name is 4-methyl-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-methylpent-1-en-3-one
PubChem CID134972588
Molecular FormulaC7H11O+
Molecular Weight111.16 g/mol
Exact Mass111.08
IUPAC Name4-methyl-4-methylpent-1-en-3-one
SMILESC=CC(=O)C([CH2+])(C)C
InChIInChI=1S/C7H11O/c1-5-6(8)7(2,3)4/h5H,1-2H2,3-4H3/q+1
InChIKeyZRGCOFSTVGSGGS-UHFFFAOYSA-N
XLogP1.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 15394
CID 15394
CID 74152
CID 74152
CID 3014080
CID 3014080
CID 11137124
CID 11137124
CID 133628410
CID 133628410
CID 5364934
CID 5364934
CID 579235
CID 579235
CID 134972551
CID 134972551
CID 545179
CID 545179
CID 10986231
CID 10986231
CID 90295056
CID 90295056
CID 91175262
CID 91175262

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-methylpent-1-en-3-one?
The IUPAC name of 4-methyl-4-methylpent-1-en-3-one (CID 134972588) is 4-methyl-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-methyl-4-methylpent-1-en-3-one?
The canonical SMILES for 4-methyl-4-methylpent-1-en-3-one is C=CC(=O)C([CH2+])(C)C.
What is the InChIKey of 4-methyl-4-methylpent-1-en-3-one?
The InChIKey is ZRGCOFSTVGSGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O/c1-5-6(8)7(2,3)4/h5H,1-2H2,3-4H3/q+1.
What are the key properties of 4-methyl-4-methylpent-1-en-3-one?
4-methyl-4-methylpent-1-en-3-one has a molecular weight of 111.16 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-methylpent-1-en-3-one is sourced from PubChem (CID 134972588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).