dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate

C13H18O5 — CID 22242033

IUPACdimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate
SMILESC=CC(C1CC=CCO1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-9(10-7-5-6-8-18-10)11(12(14)16-2)13(15)17-3/h4-6,9-11H,1,7-8H2,2-3H3
InChIKeyJCBANKXLETZSIX-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.10
Rot. Bonds5

About dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate

dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate (PubChem CID 22242033) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate
PubChem CID22242033
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate
SMILESC=CC(C1CC=CCO1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-9(10-7-5-6-8-18-10)11(12(14)16-2)13(15)17-3/h4-6,9-11H,1,7-8H2,2-3H3
InChIKeyJCBANKXLETZSIX-UHFFFAOYSA-N
XLogP1.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate (CID 22242033) is dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate is C=CC(C1CC=CCO1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate?
The InChIKey is JCBANKXLETZSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-9(10-7-5-6-8-18-10)11(12(14)16-2)13(15)17-3/h4-6,9-11H,1,7-8H2,2-3H3.
What are the key properties of dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate?
dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate has a molecular weight of 254.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]propanedioate is sourced from PubChem (CID 22242033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).