(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one

C12H20O2 — CID 165474318

IUPAC(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one
SMILESCCO/C=C(\CC)C(=O)C1CC1(C)C
InChIInChI=1S/C12H20O2/c1-5-9(8-14-6-2)11(13)10-7-12(10,3)4/h8,10H,5-7H2,1-4H3/b9-8+
InChIKeyRPTRXUGSRHRGTL-CMDGGOBGSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds5

About (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one

(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one (PubChem CID 165474318) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one.

Molecular Properties

Compound Name(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one
PubChem CID165474318
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one
SMILESCCO/C=C(\CC)C(=O)C1CC1(C)C
InChIInChI=1S/C12H20O2/c1-5-9(8-14-6-2)11(13)10-7-12(10,3)4/h8,10H,5-7H2,1-4H3/b9-8+
InChIKeyRPTRXUGSRHRGTL-CMDGGOBGSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-cyclopentyl-2-(ethoxymethylidene)butan-1-one
CID 165483859
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
2-ethyl-1-(2,2,5,5-tetramethyloxolan-3-yl)but-2-en-1-one
CID 103447272
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
propanoyl 2,2-dimethylcyclopropane-1-carboxylate
CID 174706264
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
CID 70362979
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-(ethoxymethylidene)propanedioate
CID 4085097
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate
CID 154464072
1-(2,2-dimethylcyclopropyl)but-3-en-1-one
CID 107003815

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one?
The IUPAC name of (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one (CID 165474318) is (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one.
What is the SMILES notation for (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one?
The canonical SMILES for (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one is CCO/C=C(\CC)C(=O)C1CC1(C)C.
What is the InChIKey of (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one?
The InChIKey is RPTRXUGSRHRGTL-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-9(8-14-6-2)11(13)10-7-12(10,3)4/h8,10H,5-7H2,1-4H3/b9-8+.
What are the key properties of (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one?
(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one is sourced from PubChem (CID 165474318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).