3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one

C11H11ClO2 — CID 71366896

IUPAC3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3/t11-/m0/s1
InChIKeyJIROGNRDKVCNAQ-NSHDSACASA-N
MW210.66 g/mol
LogP2.52
Rot. Bonds3

About 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one

3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one (PubChem CID 71366896) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
PubChem CID71366896
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3/t11-/m0/s1
InChIKeyJIROGNRDKVCNAQ-NSHDSACASA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 102374717
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
(2R)-2-(4-chlorophenyl)-2-hydroxyacetamide
CID 69300221
2-[4-(4-chlorophenyl)phenyl]-2-hydroxyacetic acid
CID 19793104
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
(2S)-2-aminopropanoic acid;2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 70537702
N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide
CID 102434392
1-(4-chlorophenyl)-1-sulfanylpropan-2-one
CID 163571733
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one?
The IUPAC name of 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one (CID 71366896) is 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one.
What is the SMILES notation for 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one?
The canonical SMILES for 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one is C=C(C(C)=O)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one?
The InChIKey is JIROGNRDKVCNAQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3/t11-/m0/s1.
What are the key properties of 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one?
3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one has a molecular weight of 210.66 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one is sourced from PubChem (CID 71366896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).