methyl 3-cyclohexyl-2-oxopentanoate

C12H20O3 — CID 174214422

IUPACmethyl 3-cyclohexyl-2-oxopentanoate
SMILESCCC(C(=O)C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-3-10(11(13)12(14)15-2)9-7-5-4-6-8-9/h9-10H,3-8H2,1-2H3
InChIKeyBELOWBKEJFIZMM-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds4

About methyl 3-cyclohexyl-2-oxopentanoate

methyl 3-cyclohexyl-2-oxopentanoate (PubChem CID 174214422) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-oxopentanoate
PubChem CID174214422
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 3-cyclohexyl-2-oxopentanoate
SMILESCCC(C(=O)C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-3-10(11(13)12(14)15-2)9-7-5-4-6-8-9/h9-10H,3-8H2,1-2H3
InChIKeyBELOWBKEJFIZMM-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cycloheptylbutanoic acid
CID 79007061
methyl 5-cyclohexyl-2-oxoheptanoate
CID 11746744
CID 173256646
CID 173256646
4-cyclohexylhexan-3-one
CID 121006778
2-cyclohexyl-N-methylbutanamide;hydrochloride
CID 174608918
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028
methyl (2S)-2-cyclohexyl-4-(methylamino)-4-oxobutanoate
CID 58938762
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
methyl 2-[cyclohexyl(methylamino)methyl]butanoate
CID 116960442
methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate
CID 115353551
dimethyl 2-cyclohexylpropanedioate
CID 2793740

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-oxopentanoate?
The IUPAC name of methyl 3-cyclohexyl-2-oxopentanoate (CID 174214422) is methyl 3-cyclohexyl-2-oxopentanoate.
What is the SMILES notation for methyl 3-cyclohexyl-2-oxopentanoate?
The canonical SMILES for methyl 3-cyclohexyl-2-oxopentanoate is CCC(C(=O)C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexyl-2-oxopentanoate?
The InChIKey is BELOWBKEJFIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-10(11(13)12(14)15-2)9-7-5-4-6-8-9/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 3-cyclohexyl-2-oxopentanoate?
methyl 3-cyclohexyl-2-oxopentanoate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-oxopentanoate is sourced from PubChem (CID 174214422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).