(3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

C14H20O3 — CID 144720220

IUPAC(3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)OCC1(CC)COC1
InChIInChI=1S/C14H20O3/c1-4-7-12(8-5-2)13(15)17-11-14(6-3)9-16-10-14/h4-5,7-8H,1,6,9-11H2,2-3H3/b8-5-,12-7+
InChIKeySQHXGFASYKWLTF-VKLFPMIUSA-N
MW236.31 g/mol
LogP2.64
Rot. Bonds6

About (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

(3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (PubChem CID 144720220) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
PubChem CID144720220
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)OCC1(CC)COC1
InChIInChI=1S/C14H20O3/c1-4-7-12(8-5-2)13(15)17-11-14(6-3)9-16-10-14/h4-5,7-8H,1,6,9-11H2,2-3H3/b8-5-,12-7+
InChIKeySQHXGFASYKWLTF-VKLFPMIUSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobut-2-enoic acid
CID 20682759
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
(5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate
CID 123958782
2-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]ethyl prop-2-enoate
CID 139951419
CID 20529895
CID 20529895
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
(3-ethyl-2-methyloxetan-3-yl) 2-methylprop-2-enoate;(3-ethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 158356798
(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 143135294
(2E)-N-ethyl-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 129043675
methyl 3-[(3-ethyloxetan-3-yl)methoxy]-2-methylprop-2-enoate
CID 174767758
[3-(formyloxymethyl)oxetan-3-yl]methyl 2-methylprop-2-enoate
CID 145325243

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (CID 144720220) is (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/C)C(=O)OCC1(CC)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The InChIKey is SQHXGFASYKWLTF-VKLFPMIUSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-7-12(8-5-2)13(15)17-11-14(6-3)9-16-10-14/h4-5,7-8H,1,6,9-11H2,2-3H3/b8-5-,12-7+.
What are the key properties of (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
(3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate has a molecular weight of 236.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 144720220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).