1-chloro-6-hydroxy-1-phenylhexane-2,3-dione

C12H13ClO3 — CID 87705902

IUPAC1-chloro-6-hydroxy-1-phenylhexane-2,3-dione
SMILESO=C(CCCO)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C12H13ClO3/c13-11(9-5-2-1-3-6-9)12(16)10(15)7-4-8-14/h1-3,5-6,11,14H,4,7-8H2
InChIKeyUDBOTGHKBRIJER-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.88
Rot. Bonds6

About 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione

1-chloro-6-hydroxy-1-phenylhexane-2,3-dione (PubChem CID 87705902) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione.

Molecular Properties

Compound Name1-chloro-6-hydroxy-1-phenylhexane-2,3-dione
PubChem CID87705902
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name1-chloro-6-hydroxy-1-phenylhexane-2,3-dione
SMILESO=C(CCCO)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C12H13ClO3/c13-11(9-5-2-1-3-6-9)12(16)10(15)7-4-8-14/h1-3,5-6,11,14H,4,7-8H2
InChIKeyUDBOTGHKBRIJER-UHFFFAOYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1,1-diphenylhexane-2,3-dione
CID 69126030
2-chloro-N-(3-hydroxypropyl)-2-phenylacetamide
CID 4133404
potassium 2-chloro-2-phenylacetate
CID 23694408
1,1-diphenylheptane-2,3-dione
CID 91366736
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
2-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-2-phenylacetamide
CID 102861176
1-chloro-1-phenylnonan-2-one
CID 81236884
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 107863809
1-chloro-1-phenyldecan-2-one
CID 81235866
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
1-bromo-5-chloro-1-phenylpentane-2,3-dione
CID 141076072
5-hydroxy-2-phenylpentanoic acid
CID 79006638

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione?
The IUPAC name of 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione (CID 87705902) is 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione.
What is the SMILES notation for 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione?
The canonical SMILES for 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione is O=C(CCCO)C(=O)C(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione?
The InChIKey is UDBOTGHKBRIJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c13-11(9-5-2-1-3-6-9)12(16)10(15)7-4-8-14/h1-3,5-6,11,14H,4,7-8H2.
What are the key properties of 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione?
1-chloro-6-hydroxy-1-phenylhexane-2,3-dione has a molecular weight of 240.69 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-hydroxy-1-phenylhexane-2,3-dione is sourced from PubChem (CID 87705902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).