ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate

C14H22O4 — CID 165473914

IUPACethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate
SMILESCCCC(=O)CC(C(=O)CC1CC1)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-5-11(15)9-12(14(17)18-4-2)13(16)8-10-6-7-10/h10,12H,3-9H2,1-2H3
InChIKeyQAVLFJVCCQKFQR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.29
Rot. Bonds9

About ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate

ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate (PubChem CID 165473914) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate
PubChem CID165473914
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate
SMILESCCCC(=O)CC(C(=O)CC1CC1)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-3-5-11(15)9-12(14(17)18-4-2)13(16)8-10-6-7-10/h10,12H,3-9H2,1-2H3
InChIKeyQAVLFJVCCQKFQR-UHFFFAOYSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.29
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)-5,5-dimethyl-4-oxohexanoate
CID 165473910
diethyl 2-(2-oxopentyl)propanedioate
CID 141107198
ethyl 2-(2-cyclopropyl-2-oxoethyl)-3-oxohexanoate
CID 165473844
methyl 5-cyclopropyl-4-oxo-2-propanoylpentanoate
CID 165483542
ethyl 2-(2-cyclopropylacetyl)oxy-3-oxohexanoate
CID 135221808
4-cyclopropyl-2-ethoxycarbonylbutanoic acid
CID 103973612
ethyl 2-acetyl-4-oxononanoate
CID 175253586
1-cyclopropyl-3-ethoxyhexan-2-one
CID 116707889
(3R)-3-amino-1-cyclopropylbutan-2-one
CID 96732436
ethyl 2-ethyl-3-oxoheptanoate
CID 13421736
propyl 4-cyclopropyl-3-oxobutanoate
CID 139840046
ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
CID 83049003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate?
The IUPAC name of ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate (CID 165473914) is ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate.
What is the SMILES notation for ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate?
The canonical SMILES for ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate is CCCC(=O)CC(C(=O)CC1CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate?
The InChIKey is QAVLFJVCCQKFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-11(15)9-12(14(17)18-4-2)13(16)8-10-6-7-10/h10,12H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate?
ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate has a molecular weight of 254.33 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate is sourced from PubChem (CID 165473914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).