ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate

C13H22O3 — CID 158647769

IUPACethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=C1CCCOC(C)C
InChIInChI=1S/C13H22O3/c1-5-15-13(14)12-10(4)11(12)7-6-8-16-9(2)3/h9,12H,5-8H2,1-4H3/t12-/m1/s1
InChIKeyUWPHFZBIBWASDB-GFCCVEGCSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds7

About ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate

ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate (PubChem CID 158647769) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate
PubChem CID158647769
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=C1CCCOC(C)C
InChIInChI=1S/C13H22O3/c1-5-15-13(14)12-10(4)11(12)7-6-8-16-9(2)3/h9,12H,5-8H2,1-4H3/t12-/m1/s1
InChIKeyUWPHFZBIBWASDB-GFCCVEGCSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-propan-2-yloxybutanoate
CID 59323565
2-(3-propan-2-yloxypropyl)benzene-1,3-dicarboxamide
CID 69161570
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
ethyl (2R)-2-methyl-4-propan-2-yloxybutanoate
CID 134571182
propyl 5-propan-2-yloxypentanoate
CID 161272990
ethyl 2-(4-propan-2-yloxybutylamino)acetate
CID 107095428
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
2-propan-2-yloxyethyl N-aminocarbamate
CID 154208256
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl N-(2-propan-2-yloxyethyl)carbamate
CID 14496147
bis[2-(2-propan-2-yloxyethoxy)ethyl] hexanedioate
CID 122472522
ethyl 2-(2-propan-2-yloxyethoxy)acetate
CID 43119673

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate (CID 158647769) is ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate is CCOC(=O)[C@@H]1C(C)=C1CCCOC(C)C.
What is the InChIKey of ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate?
The InChIKey is UWPHFZBIBWASDB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-15-13(14)12-10(4)11(12)7-6-8-16-9(2)3/h9,12H,5-8H2,1-4H3/t12-/m1/s1.
What are the key properties of ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate?
ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-methyl-3-(3-propan-2-yloxypropyl)cycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 158647769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).