propanoyl 2,2-dimethylcyclopropane-1-carboxylate

C9H14O3 — CID 174706264

IUPACpropanoyl 2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(=O)OC(=O)C1CC1(C)C
InChIInChI=1S/C9H14O3/c1-4-7(10)12-8(11)6-5-9(6,2)3/h6H,4-5H2,1-3H3
InChIKeyOQEWEEKMXCATNC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.51
Rot. Bonds2

About propanoyl 2,2-dimethylcyclopropane-1-carboxylate

propanoyl 2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 174706264) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is propanoyl 2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropanoyl 2,2-dimethylcyclopropane-1-carboxylate
PubChem CID174706264
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namepropanoyl 2,2-dimethylcyclopropane-1-carboxylate
SMILESCCC(=O)OC(=O)C1CC1(C)C
InChIInChI=1S/C9H14O3/c1-4-7(10)12-8(11)6-5-9(6,2)3/h6H,4-5H2,1-3H3
InChIKeyOQEWEEKMXCATNC-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propanoyl 2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 22239176
propanoyl (113C)propanoate
CID 91179573
[(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate
CID 67458091
(2E)-1-(2,2-dimethylcyclopropyl)-2-(ethoxymethylidene)butan-1-one
CID 165474318
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
(1S)-N-ethyl-N,2,2-trimethylcyclopropane-1-carboxamide
CID 131110445
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
dipropanoyl butanedioate
CID 146216618
(2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-yl) propanoate
CID 87995473

Frequently Asked Questions

What is the IUPAC name of propanoyl 2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of propanoyl 2,2-dimethylcyclopropane-1-carboxylate (CID 174706264) is propanoyl 2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for propanoyl 2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for propanoyl 2,2-dimethylcyclopropane-1-carboxylate is CCC(=O)OC(=O)C1CC1(C)C.
What is the InChIKey of propanoyl 2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OQEWEEKMXCATNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(10)12-8(11)6-5-9(6,2)3/h6H,4-5H2,1-3H3.
What are the key properties of propanoyl 2,2-dimethylcyclopropane-1-carboxylate?
propanoyl 2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 174706264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).