4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one

C12H22O3 — CID 118678911

IUPAC4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one
SMILESCC(=O)C=C(C)C.CC(=O)CC(C)(C)O
InChIInChI=1S/C6H12O2.C6H10O/c1-5(7)4-6(2,3)8;1-5(2)4-6(3)7/h8H,4H2,1-3H3;4H,1-3H3
InChIKeyOIRLPXQCRJFKME-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.28
Rot. Bonds3

About 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one

4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one (PubChem CID 118678911) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one
PubChem CID118678911
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one
SMILESCC(=O)C=C(C)C.CC(=O)CC(C)(C)O
InChIInChI=1S/C6H12O2.C6H10O/c1-5(7)4-6(2,3)8;1-5(2)4-6(3)7/h8H,4H2,1-3H3;4H,1-3H3
InChIKeyOIRLPXQCRJFKME-UHFFFAOYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one?
The IUPAC name of 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one (CID 118678911) is 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one?
The canonical SMILES for 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one is CC(=O)C=C(C)C.CC(=O)CC(C)(C)O.
What is the InChIKey of 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one?
The InChIKey is OIRLPXQCRJFKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C6H10O/c1-5(7)4-6(2,3)8;1-5(2)4-6(3)7/h8H,4H2,1-3H3;4H,1-3H3.
What are the key properties of 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one?
4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one is sourced from PubChem (CID 118678911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).