3-cyclohexyl-2-oxopropanoic acid

C18H28O6 — CID 160850076

IUPAC3-cyclohexyl-2-oxopropanoic acid
SMILESO=C(O)C(=O)CC1CCCCC1.O=C(O)C(=O)CC1CCCCC1
InChIInChI=1S/2C9H14O3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7/h2*7H,1-6H2,(H,11,12)
InChIKeySJDKUTPJUNHECQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.22
Rot. Bonds6

About 3-cyclohexyl-2-oxopropanoic acid

3-cyclohexyl-2-oxopropanoic acid (PubChem CID 160850076) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-cyclohexyl-2-oxopropanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-oxopropanoic acid
PubChem CID160850076
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name3-cyclohexyl-2-oxopropanoic acid
SMILESO=C(O)C(=O)CC1CCCCC1.O=C(O)C(=O)CC1CCCCC1
InChIInChI=1S/2C9H14O3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7/h2*7H,1-6H2,(H,11,12)
InChIKeySJDKUTPJUNHECQ-UHFFFAOYSA-N
XLogP3.22
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-cyclohexylacetic acid;iron
CID 67746719
potassium;2-cyclohexylacetic acid;hydride
CID 174261063
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CID 170237935
2-cyclodecylacetamide
CID 150110792
1-cyclohexadecylpropan-2-one
CID 175123721
2-cyclohexylacetic acid;sulfuric acid
CID 174433718
2-cyclohexylacetic acid;ethane;methanamine
CID 176577797
3,3-dicyclopentyl-2-(cyclopentylmethyl)prop-2-enoic acid
CID 175265755
nitro 2-cycloheptylacetate
CID 175609649
carbonic acid;cyclohexylmethanamine
CID 67545146
3-cyclopentyl-2-oxopropanal
CID 154198194
1-cyclohexyl-5,5-dimethylhexane-2,4-dione
CID 14227231

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-oxopropanoic acid?
The IUPAC name of 3-cyclohexyl-2-oxopropanoic acid (CID 160850076) is 3-cyclohexyl-2-oxopropanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-oxopropanoic acid?
The canonical SMILES for 3-cyclohexyl-2-oxopropanoic acid is O=C(O)C(=O)CC1CCCCC1.O=C(O)C(=O)CC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-oxopropanoic acid?
The InChIKey is SJDKUTPJUNHECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14O3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7/h2*7H,1-6H2,(H,11,12).
What are the key properties of 3-cyclohexyl-2-oxopropanoic acid?
3-cyclohexyl-2-oxopropanoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-oxopropanoic acid is sourced from PubChem (CID 160850076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).