(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one

C11H11ClO — CID 145155044

IUPAC(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
SMILESC=C[C@H](C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8H,1H2,2H3/t8-/m0/s1
InChIKeyLZPOQIRXEAKUJW-QMMMGPOBSA-N
MW194.66 g/mol
LogP3.34
Rot. Bonds3

About (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one

(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one (PubChem CID 145155044) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
PubChem CID145155044
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
SMILESC=C[C@H](C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8H,1H2,2H3/t8-/m0/s1
InChIKeyLZPOQIRXEAKUJW-QMMMGPOBSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
1-(4-fluorophenyl)-2-methylbut-3-en-1-one
CID 10954084
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461
1-(4-chlorophenyl)-3-cyclopropyl-2-methylpropan-1-one
CID 158974687
1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one
CID 130605207
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one?
The IUPAC name of (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one (CID 145155044) is (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one is C=C[C@H](C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one?
The InChIKey is LZPOQIRXEAKUJW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11ClO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8H,1H2,2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one?
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one has a molecular weight of 194.66 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one is sourced from PubChem (CID 145155044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).