4-(3-chlorophenoxy)-2-methylpent-1-en-3-one

C12H13ClO2 — CID 105113093

IUPAC4-(3-chlorophenoxy)-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-8(2)12(14)9(3)15-11-6-4-5-10(13)7-11/h4-7,9H,1H2,2-3H3
InChIKeyPLCHSVYAWKGMHO-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.25
Rot. Bonds4

About 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one

4-(3-chlorophenoxy)-2-methylpent-1-en-3-one (PubChem CID 105113093) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(3-chlorophenoxy)-2-methylpent-1-en-3-one
PubChem CID105113093
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name4-(3-chlorophenoxy)-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C12H13ClO2/c1-8(2)12(14)9(3)15-11-6-4-5-10(13)7-11/h4-7,9H,1H2,2-3H3
InChIKeyPLCHSVYAWKGMHO-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
4-(3-chlorophenoxy)-2-methylpent-1-en-3-ol
CID 105110444
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
2-(3-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 78780294
(2S)-N-tert-butyl-2-(3-chlorophenoxy)propanamide
CID 966263
(2R)-2-(3-chlorophenoxy)-N,N-bis(2-methylpropyl)propanamide
CID 897565
2-(3-chlorophenoxy)-N-methyl-N-(2-methylpropyl)propanamide
CID 134058549
(2S)-2-(3-chlorophenoxy)-N-(2-methylpropyl)propanamide
CID 966270
(2S)-2-(3-chlorophenoxy)-N-cyclopropylpropanamide
CID 7722254

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one?
The IUPAC name of 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one (CID 105113093) is 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one.
What is the SMILES notation for 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one?
The canonical SMILES for 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one is C=C(C)C(=O)C(C)Oc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one?
The InChIKey is PLCHSVYAWKGMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-8(2)12(14)9(3)15-11-6-4-5-10(13)7-11/h4-7,9H,1H2,2-3H3.
What are the key properties of 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one?
4-(3-chlorophenoxy)-2-methylpent-1-en-3-one has a molecular weight of 224.69 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)-2-methylpent-1-en-3-one is sourced from PubChem (CID 105113093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).