(4R)-4-(4-chlorophenyl)hex-5-yn-2-one

C12H11ClO — CID 134861874

IUPAC(4R)-4-(4-chlorophenyl)hex-5-yn-2-one
SMILESC#C[C@@H](CC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO/c1-3-10(8-9(2)14)11-4-6-12(13)7-5-11/h1,4-7,10H,8H2,2H3/t10-/m0/s1
InChIKeyLDVLKRRWGPDBLF-JTQLQIEISA-N
MW206.67 g/mol
LogP3.04
Rot. Bonds3

About (4R)-4-(4-chlorophenyl)hex-5-yn-2-one

(4R)-4-(4-chlorophenyl)hex-5-yn-2-one (PubChem CID 134861874) has the molecular formula C12H11ClO and a molecular weight of 206.67 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)hex-5-yn-2-one.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)hex-5-yn-2-one
PubChem CID134861874
Molecular FormulaC12H11ClO
Molecular Weight206.67 g/mol
Exact Mass206.05
IUPAC Name(4R)-4-(4-chlorophenyl)hex-5-yn-2-one
SMILESC#C[C@@H](CC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO/c1-3-10(8-9(2)14)11-4-6-12(13)7-5-11/h1,4-7,10H,8H2,2H3/t10-/m0/s1
InChIKeyLDVLKRRWGPDBLF-JTQLQIEISA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
4-(4-chlorophenyl)-4-(methylamino)butan-2-one
CID 116955972
1-chloro-4-[(3S,4S)-4-(4-chlorophenyl)hexa-1,5-diyn-3-yl]benzene
CID 101383793
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one
CID 22049857
(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
CID 10890927
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353698
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)hex-5-yn-2-one?
The IUPAC name of (4R)-4-(4-chlorophenyl)hex-5-yn-2-one (CID 134861874) is (4R)-4-(4-chlorophenyl)hex-5-yn-2-one.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)hex-5-yn-2-one?
The canonical SMILES for (4R)-4-(4-chlorophenyl)hex-5-yn-2-one is C#C[C@@H](CC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of (4R)-4-(4-chlorophenyl)hex-5-yn-2-one?
The InChIKey is LDVLKRRWGPDBLF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11ClO/c1-3-10(8-9(2)14)11-4-6-12(13)7-5-11/h1,4-7,10H,8H2,2H3/t10-/m0/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)hex-5-yn-2-one?
(4R)-4-(4-chlorophenyl)hex-5-yn-2-one has a molecular weight of 206.67 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)hex-5-yn-2-one is sourced from PubChem (CID 134861874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).