[2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate

C13H18O4 — CID 156510718

IUPAC[2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate
SMILESC/C=C1/C(C)OC=C[C@H]1CC(=O)OC(=O)CC
InChIInChI=1S/C13H18O4/c1-4-11-9(3)16-7-6-10(11)8-13(15)17-12(14)5-2/h4,6-7,9-10H,5,8H2,1-3H3/b11-4-/t9?,10-/m0/s1
InChIKeyWULMSSNDCIESGV-AXBQDNFOSA-N
MW238.28 g/mol
LogP2.35
Rot. Bonds3

About [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate

[2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate (PubChem CID 156510718) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate.

Molecular Properties

Compound Name[2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate
PubChem CID156510718
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate
SMILESC/C=C1/C(C)OC=C[C@H]1CC(=O)OC(=O)CC
InChIInChI=1S/C13H18O4/c1-4-11-9(3)16-7-6-10(11)8-13(15)17-12(14)5-2/h4,6-7,9-10H,5,8H2,1-3H3/b11-4-/t9?,10-/m0/s1
InChIKeyWULMSSNDCIESGV-AXBQDNFOSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate?
The IUPAC name of [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate (CID 156510718) is [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate.
What is the SMILES notation for [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate?
The canonical SMILES for [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate is C/C=C1/C(C)OC=C[C@H]1CC(=O)OC(=O)CC.
What is the InChIKey of [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate?
The InChIKey is WULMSSNDCIESGV-AXBQDNFOSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-11-9(3)16-7-6-10(11)8-13(15)17-12(14)5-2/h4,6-7,9-10H,5,8H2,1-3H3/b11-4-/t9?,10-/m0/s1.
What are the key properties of [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate?
[2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate has a molecular weight of 238.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3E,4R)-3-ethylidene-2-methyl-4H-pyran-4-yl]acetyl] propanoate is sourced from PubChem (CID 156510718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).