(4,4-dimethyl-3-oxopent-1-enyl) hypochlorite

C7H11ClO2 — CID 90756450

IUPAC(4,4-dimethyl-3-oxopent-1-enyl) hypochlorite
SMILESCC(C)(C)C(=O)C=COCl
InChIInChI=1S/C7H11ClO2/c1-7(2,3)6(9)4-5-10-8/h4-5H,1-3H3
InChIKeyMKBKCZXOSVOZMF-UHFFFAOYSA-N
MW162.62 g/mol
LogP2.29
Rot. Bonds2

About (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite

(4,4-dimethyl-3-oxopent-1-enyl) hypochlorite (PubChem CID 90756450) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite.

Molecular Properties

Compound Name(4,4-dimethyl-3-oxopent-1-enyl) hypochlorite
PubChem CID90756450
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name(4,4-dimethyl-3-oxopent-1-enyl) hypochlorite
SMILESCC(C)(C)C(=O)C=COCl
InChIInChI=1S/C7H11ClO2/c1-7(2,3)6(9)4-5-10-8/h4-5H,1-3H3
InChIKeyMKBKCZXOSVOZMF-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 52.29
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

1-Penten-3-one, 4,4-dimethyl-
CID 3014080
(Z)-1-hydroxy-4,4-dimethylpent-1-en-3-one
CID 21769273
sodium (E)-4-methyl-3-oxopent-1-en-1-olate
CID 63710085
4-Methyl-4-methylpent-1-en-3-one
CID 134972588
(E)-1-hydroxy-4,4-dimethylpent-1-en-3-one
CID 12409817
sodium (E)-4,4-dimethyl-3-oxopent-1-en-1-olate
CID 23697484
1-Hydroxy-4,4-dimethylpent-1-en-3-one
CID 40507364
1-Ethoxy-4,4-dimethylpent-1-EN-3-one
CID 63709898
(E)-4,4-dimethyl-3-oxopent-1-en-1-olate
CID 71700356
1-Methoxy-4,4-dimethylpent-1-en-3-one
CID 85847051
1-Hydroxy-4,4-dimethyl-1-pentene-3-one potassium salt
CID 86612676
(E)-1-methoxy-4,4-dimethylpent-1-en-3-one
CID 88963836

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite?
The IUPAC name of (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite (CID 90756450) is (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite.
What is the SMILES notation for (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite?
The canonical SMILES for (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite is CC(C)(C)C(=O)C=COCl.
What is the InChIKey of (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite?
The InChIKey is MKBKCZXOSVOZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-7(2,3)6(9)4-5-10-8/h4-5H,1-3H3.
What are the key properties of (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite?
(4,4-dimethyl-3-oxopent-1-enyl) hypochlorite has a molecular weight of 162.62 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-3-oxopent-1-enyl) hypochlorite is sourced from PubChem (CID 90756450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).