propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate

C9H14O3 — CID 21236894

IUPACpropan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C/C1OC1C(=O)OC(C)C
InChIInChI=1S/C9H14O3/c1-4-5-7-8(12-7)9(10)11-6(2)3/h4-8H,1-3H3/b5-4+
InChIKeyZKRRIDZLKFHLCN-SNAWJCMRSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

About propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate

propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate (PubChem CID 21236894) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate
PubChem CID21236894
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namepropan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate
SMILESC/C=C/C1OC1C(=O)OC(C)C
InChIInChI=1S/C9H14O3/c1-4-5-7-8(12-7)9(10)11-6(2)3/h4-8H,1-3H3/b5-4+
InChIKeyZKRRIDZLKFHLCN-SNAWJCMRSA-N
XLogP1.28
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 68745562
dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11109281
dipropan-2-yl 2-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxolane-4,5-dicarboxylate
CID 139757144
dipropan-2-yl (4R,5R)-2-[(2R)-2,6-dimethylheptyl]-1,3-dioxolane-4,5-dicarboxylate
CID 14420016
dipropan-2-yl (4S,5S)-2-propa-1,2-dienyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11108791
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 142358356
propan-2-yl oxirane-2-carboxylate
CID 87397503
propan-2-yl (2R)-oxirane-2-carboxylate
CID 150807258
propan-2-yl (2S,3R)-3-[(E)-1-phenylprop-1-en-2-yl]oxirane-2-carboxylate
CID 102157745
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 22239176

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The IUPAC name of propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate (CID 21236894) is propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate is C/C=C/C1OC1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
The InChIKey is ZKRRIDZLKFHLCN-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-7-8(12-7)9(10)11-6(2)3/h4-8H,1-3H3/b5-4+.
What are the key properties of propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate?
propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 21236894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).