dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate

C13H18O5 — CID 54008459

IUPACdimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(CC=CC1=CCCCO1)C(=O)OC
InChIInChI=1S/C13H18O5/c1-16-12(14)11(13(15)17-2)8-5-7-10-6-3-4-9-18-10/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyKQORAJHBVNWWLE-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.59
Rot. Bonds5

About dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate

dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate (PubChem CID 54008459) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
PubChem CID54008459
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(CC=CC1=CCCCO1)C(=O)OC
InChIInChI=1S/C13H18O5/c1-16-12(14)11(13(15)17-2)8-5-7-10-6-3-4-9-18-10/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyKQORAJHBVNWWLE-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triethyl (3E)-3-butene-1,1,4-tricarboxylate
CID 12158192
Carbomethoxymethylpyran
CID 129786167
4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10776659
1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10967156
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
Methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate
CID 53355306
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 134886937
Dihydroconiferyl acetate
CID 162639410
3-acetyl-4-hydroxy-6-methylidene-3H-pyran-2-one
CID 75124237
2-Methylprop-2-enyl 6-(2-methylprop-2-enoxy)-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylate
CID 162562884
3-Acetoxy-2-methyl-hex-4-enoic acid, methyl ester
CID 5363449

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate (CID 54008459) is dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate is COC(=O)C(CC=CC1=CCCCO1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate?
The InChIKey is KQORAJHBVNWWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-16-12(14)11(13(15)17-2)8-5-7-10-6-3-4-9-18-10/h5-7,11H,3-4,8-9H2,1-2H3.
What are the key properties of dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate?
dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate has a molecular weight of 254.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate is sourced from PubChem (CID 54008459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).