propan-2-yl (E)-2-prop-2-enoxybut-2-enoate

C10H16O3 — CID 25228919

IUPACpropan-2-yl (E)-2-prop-2-enoxybut-2-enoate
SMILESC=CCO/C(=C/C)C(=O)OC(C)C
InChIInChI=1S/C10H16O3/c1-5-7-12-9(6-2)10(11)13-8(3)4/h5-6,8H,1,7H2,2-4H3/b9-6+
InChIKeyJURBMXJNVKOLRF-RMKNXTFCSA-N
MW184.23 g/mol
LogP2.04
Rot. Bonds5

About propan-2-yl (E)-2-prop-2-enoxybut-2-enoate

propan-2-yl (E)-2-prop-2-enoxybut-2-enoate (PubChem CID 25228919) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is propan-2-yl (E)-2-prop-2-enoxybut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-prop-2-enoxybut-2-enoate
PubChem CID25228919
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namepropan-2-yl (E)-2-prop-2-enoxybut-2-enoate
SMILESC=CCO/C(=C/C)C(=O)OC(C)C
InChIInChI=1S/C10H16O3/c1-5-7-12-9(6-2)10(11)13-8(3)4/h5-6,8H,1,7H2,2-4H3/b9-6+
InChIKeyJURBMXJNVKOLRF-RMKNXTFCSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enoxybut-2-enoic acid
CID 74409051
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
prop-2-enyl 2-aminopropanoate
CID 91515395
prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] 2-methylpropanoate
CID 153317793
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
CID 58877383
CID 58877383
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
CID 10877479
prop-2-enyl 3-hydroxybutanoate
CID 14360290

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-prop-2-enoxybut-2-enoate?
The IUPAC name of propan-2-yl (E)-2-prop-2-enoxybut-2-enoate (CID 25228919) is propan-2-yl (E)-2-prop-2-enoxybut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-prop-2-enoxybut-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-prop-2-enoxybut-2-enoate is C=CCO/C(=C/C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-2-prop-2-enoxybut-2-enoate?
The InChIKey is JURBMXJNVKOLRF-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-7-12-9(6-2)10(11)13-8(3)4/h5-6,8H,1,7H2,2-4H3/b9-6+.
What are the key properties of propan-2-yl (E)-2-prop-2-enoxybut-2-enoate?
propan-2-yl (E)-2-prop-2-enoxybut-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-prop-2-enoxybut-2-enoate is sourced from PubChem (CID 25228919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).