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

C15H28O4 — CID 118038509

IUPAC4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one
SMILESCC(=O)C=C(C)C.CC(=O)CC(C)(C)O.CC(C)=O
InChIInChI=1S/C6H12O2.C6H10O.C3H6O/c1-5(7)4-6(2,3)8;1-5(2)4-6(3)7;1-3(2)4/h8H,4H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyXESQPQOHQVMKFH-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.87
Rot. Bonds3

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

4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one (PubChem CID 118038509) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one
PubChem CID118038509
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one
SMILESCC(=O)C=C(C)C.CC(=O)CC(C)(C)O.CC(C)=O
InChIInChI=1S/C6H12O2.C6H10O.C3H6O/c1-5(7)4-6(2,3)8;1-5(2)4-6(3)7;1-3(2)4/h8H,4H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyXESQPQOHQVMKFH-UHFFFAOYSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 71379147
CID 71379147
CID 11615204
CID 11615204
CID 73331190
CID 73331190
CID 71364441
CID 71364441
CID 133562833
CID 133562833
CID 163024742
CID 163024742
CID 5320333
CID 5320333
CID 15102597
CID 15102597
CID 101949827
CID 101949827
CID 54139799
CID 54139799
CID 15890165
CID 15890165
CID 162906917
CID 162906917

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one?
The IUPAC name of 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one (CID 118038509) is 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one.
What is the SMILES notation for 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one?
The canonical SMILES for 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one is CC(=O)C=C(C)C.CC(=O)CC(C)(C)O.CC(C)=O.
What is the InChIKey of 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one?
The InChIKey is XESQPQOHQVMKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C6H10O.C3H6O/c1-5(7)4-6(2,3)8;1-5(2)4-6(3)7;1-3(2)4/h8H,4H2,1-3H3;4H,1-3H3;1-2H3.
What are the key properties of 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one?
4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one has a molecular weight of 272.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methylpentan-2-one;4-methylpent-3-en-2-one;propan-2-one is sourced from PubChem (CID 118038509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).