ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate

C13H20O4 — CID 11184051

IUPACethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate
SMILESC=C[C@@H](C)[C@H]1C[C@@H](CC(=O)OCC)CC(=O)O1
InChIInChI=1S/C13H20O4/c1-4-9(3)11-6-10(8-13(15)17-11)7-12(14)16-5-2/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11-/m1/s1
InChIKeyNVQQBUVOIGSKCJ-OUAUKWLOSA-N
MW240.30 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate

ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate (PubChem CID 11184051) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate
PubChem CID11184051
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate
SMILESC=C[C@@H](C)[C@H]1C[C@@H](CC(=O)OCC)CC(=O)O1
InChIInChI=1S/C13H20O4/c1-4-9(3)11-6-10(8-13(15)17-11)7-12(14)16-5-2/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11-/m1/s1
InChIKeyNVQQBUVOIGSKCJ-OUAUKWLOSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate with MolForge

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Related Compounds

2-[(2R,4S)-2-[(E,2R)-4-iodobut-3-en-2-yl]-6-oxooxan-4-yl]acetaldehyde
CID 11290214
Diethyl 2-pent-4-enylpentanedioate
CID 101104044
(4S,6S)-6-((R)-4-hydroxyhept-6-en-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865230
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
CID 162403588
3,5-dimethyl-6-[(E)-5-methylhex-3-en-2-yl]oxan-2-one
CID 21718721
Glutaric acid, hepta-1,6-dien-4-yl cyclohexylmethyl ester
CID 91707064
Glutaric acid, cyclohexylmethyl pent-4-en-2-yl ester
CID 91707073
6-Pentyl-3-prop-2-enyloxan-2-one
CID 23093365
Prop-2-enyl 4-but-3-enoyloxycyclohexane-1-carboxylate
CID 59080116
Diethyl cyclohept-4-ene-1,3-dicarboxylate
CID 66930187
Diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate
CID 66938500

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate (CID 11184051) is ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate is C=C[C@@H](C)[C@H]1C[C@@H](CC(=O)OCC)CC(=O)O1.
What is the InChIKey of ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate?
The InChIKey is NVQQBUVOIGSKCJ-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-9(3)11-6-10(8-13(15)17-11)7-12(14)16-5-2/h4,9-11H,1,5-8H2,2-3H3/t9-,10+,11-/m1/s1.
What are the key properties of ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate?
ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate has a molecular weight of 240.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-2-[(2R)-but-3-en-2-yl]-6-oxooxan-4-yl]acetate is sourced from PubChem (CID 11184051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).