methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate

C12H18O4 — CID 165483542

IUPACmethyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate
SMILESCCC(=O)C(CC(=O)CC1CC1)C(=O)OC
InChIInChI=1S/C12H18O4/c1-3-11(14)10(12(15)16-2)7-9(13)6-8-4-5-8/h8,10H,3-7H2,1-2H3
InChIKeyPLFVAJSDCREXLE-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds7

About methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate

methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate (PubChem CID 165483542) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate
PubChem CID165483542
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate
SMILESCCC(=O)C(CC(=O)CC1CC1)C(=O)OC
InChIInChI=1S/C12H18O4/c1-3-11(14)10(12(15)16-2)7-9(13)6-8-4-5-8/h8,10H,3-7H2,1-2H3
InChIKeyPLFVAJSDCREXLE-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(cyclopentanecarbonyl)-5-cyclopropyl-4-oxopentanoate
CID 165483333
ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate
CID 165473914
methyl 5,5,5-trifluoro-4-oxo-2-propanoylpentanoate
CID 165483540
methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
CID 174906211
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
CID 103987726
4-amino-1-cyclohexyl-5-methylhexan-2-one
CID 116606337
1-[4-(ethylamino)cyclohexyl]butan-2-one
CID 89002199
4-methyl-1-[4-[(propan-2-ylamino)methyl]cyclohexyl]pentan-2-one
CID 176823924
methyl 4-oxo-3-propanoylhexanoate
CID 50987809
ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate
CID 165473910
propyl 4-cyclopropyl-3-oxobutanoate
CID 139840046
ethane;1-(4-ethylcyclohexyl)butan-2-one
CID 154679041

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate?
The IUPAC name of methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate (CID 165483542) is methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate.
What is the SMILES notation for methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate?
The canonical SMILES for methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate is CCC(=O)C(CC(=O)CC1CC1)C(=O)OC.
What is the InChIKey of methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate?
The InChIKey is PLFVAJSDCREXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-11(14)10(12(15)16-2)7-9(13)6-8-4-5-8/h8,10H,3-7H2,1-2H3.
What are the key properties of methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate?
methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate has a molecular weight of 226.27 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate is sourced from PubChem (CID 165483542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).