ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate

C15H24O4 — CID 165473910

IUPACethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)C(CC(=O)C(C)(C)C)C(=O)CC1CC1
InChIInChI=1S/C15H24O4/c1-5-19-14(18)11(9-13(17)15(2,3)4)12(16)8-10-6-7-10/h10-11H,5-9H2,1-4H3
InChIKeyFANXKKJYRNZRQX-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.54
Rot. Bonds7

About ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate

ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate (PubChem CID 165473910) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate
PubChem CID165473910
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)C(CC(=O)C(C)(C)C)C(=O)CC1CC1
InChIInChI=1S/C15H24O4/c1-5-19-14(18)11(9-13(17)15(2,3)4)12(16)8-10-6-7-10/h10-11H,5-9H2,1-4H3
InChIKeyFANXKKJYRNZRQX-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.54
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

ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate
CID 165473914
4-cyclopropyl-2-ethoxycarbonylbutanoic acid
CID 103973612
ethyl 2-(2-cyclopropyl-2-oxoethyl)-3-oxohexanoate
CID 165473844
ethyl 5-methoxy-5-methyl-2-(2-methylpropanoyl)-4-oxohexanoate
CID 165482911
methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate
CID 165483542
1-cyclopropyl-3-ethoxyhexan-2-one
CID 116707889
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one
CID 21340947
ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate
CID 135221808
(3R)-3-amino-1-cyclopropylbutan-2-one
CID 96732436
diethyl 2-(2-piperidin-4-ylethyl)propanedioate
CID 57155204
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
CID 103987726

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate (CID 165473910) is ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate is CCOC(=O)C(CC(=O)C(C)(C)C)C(=O)CC1CC1.
What is the InChIKey of ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate?
The InChIKey is FANXKKJYRNZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-19-14(18)11(9-13(17)15(2,3)4)12(16)8-10-6-7-10/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate?
ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate has a molecular weight of 268.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclopropylacetyl)-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 165473910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).