6-chloro-7-hydroxy-2-methylhept-4-yn-3-one

C8H11ClO2 — CID 23271397

IUPAC6-chloro-7-hydroxy-2-methylhept-4-yn-3-one
SMILESCC(C)C(=O)C#CC(Cl)CO
InChIInChI=1S/C8H11ClO2/c1-6(2)8(11)4-3-7(9)5-10/h6-7,10H,5H2,1-2H3
InChIKeyKKACNBKKKRDALI-UHFFFAOYSA-N
MW174.63 g/mol
LogP0.81
Rot. Bonds2

About 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one

6-chloro-7-hydroxy-2-methylhept-4-yn-3-one (PubChem CID 23271397) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-2-methylhept-4-yn-3-one
PubChem CID23271397
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name6-chloro-7-hydroxy-2-methylhept-4-yn-3-one
SMILESCC(C)C(=O)C#CC(Cl)CO
InChIInChI=1S/C8H11ClO2/c1-6(2)8(11)4-3-7(9)5-10/h6-7,10H,5H2,1-2H3
InChIKeyKKACNBKKKRDALI-UHFFFAOYSA-N
XLogP0.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-methylhept-4-yn-3-one
CID 10583066
chloroform;2-methylpropan-1-ol
CID 22625576
butan-2-one;1,1-dichloroethane
CID 22157903
1-chloro-1-ethylsulfonylpropan-2-ol
CID 102550019
(3R)-4-methyl-1-trimethylsilylpent-1-yn-3-ol;4-methyl-1-trimethylsilylpent-1-yn-3-one
CID 159188451
chloroform;propane-1,2-diol
CID 159626759
icosakis(2,2-dichloroethanol);methanol
CID 173499766
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
dichloromethane;2-methylpropanoic acid
CID 161358956
but-2-ynoic acid;propane-1,2-diol
CID 159970219
1-hydroxy-9-methyldec-2-yn-4-one
CID 11137759
propane-1,2-diol;sulfuric acid
CID 173459589

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one?
The IUPAC name of 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one (CID 23271397) is 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one.
What is the SMILES notation for 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one?
The canonical SMILES for 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one is CC(C)C(=O)C#CC(Cl)CO.
What is the InChIKey of 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one?
The InChIKey is KKACNBKKKRDALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-6(2)8(11)4-3-7(9)5-10/h6-7,10H,5H2,1-2H3.
What are the key properties of 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one?
6-chloro-7-hydroxy-2-methylhept-4-yn-3-one has a molecular weight of 174.63 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-2-methylhept-4-yn-3-one is sourced from PubChem (CID 23271397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).