methyl 5-cyclohexyl-2-methyl-3-oxopentanoate

C13H22O3 — CID 139977687

IUPACmethyl 5-cyclohexyl-2-methyl-3-oxopentanoate
SMILESCOC(=O)C(C)C(=O)CCC1CCCCC1
InChIInChI=1S/C13H22O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3
InChIKeyPJVCFMIKAMEUDZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.73
Rot. Bonds5

About methyl 5-cyclohexyl-2-methyl-3-oxopentanoate

methyl 5-cyclohexyl-2-methyl-3-oxopentanoate (PubChem CID 139977687) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 5-cyclohexyl-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-cyclohexyl-2-methyl-3-oxopentanoate
PubChem CID139977687
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 5-cyclohexyl-2-methyl-3-oxopentanoate
SMILESCOC(=O)C(C)C(=O)CCC1CCCCC1
InChIInChI=1S/C13H22O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3
InChIKeyPJVCFMIKAMEUDZ-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-(cyclopentylmethyl) 3-O-methyl 2-methylpropanedioate
CID 174748990
1-cyclohexyl-4-methylhexan-3-one
CID 115787943
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
methyl 4-cyclohexyl-2-oxobutanoate
CID 102124215
methyl 2-(3-cyclopentylpropanoylamino)-4-methylpentanoate
CID 531445
2-cyclopentylethyl methyl carbonate
CID 66771150
methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate
CID 65140834
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl (2R)-3-(cycloheptylmethylamino)-2-methylpropanoate
CID 129354214
(1-bromo-4-cyclohexyl-2-oxobutyl) dimethyl phosphate
CID 88778223
3-cyclopentyl-N-(2-methylpropoxy)propanamide
CID 115409709
1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate
CID 178079248

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexyl-2-methyl-3-oxopentanoate?
The IUPAC name of methyl 5-cyclohexyl-2-methyl-3-oxopentanoate (CID 139977687) is methyl 5-cyclohexyl-2-methyl-3-oxopentanoate.
What is the SMILES notation for methyl 5-cyclohexyl-2-methyl-3-oxopentanoate?
The canonical SMILES for methyl 5-cyclohexyl-2-methyl-3-oxopentanoate is COC(=O)C(C)C(=O)CCC1CCCCC1.
What is the InChIKey of methyl 5-cyclohexyl-2-methyl-3-oxopentanoate?
The InChIKey is PJVCFMIKAMEUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 5-cyclohexyl-2-methyl-3-oxopentanoate?
methyl 5-cyclohexyl-2-methyl-3-oxopentanoate has a molecular weight of 226.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexyl-2-methyl-3-oxopentanoate is sourced from PubChem (CID 139977687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).