(E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid

C13H18O5 — CID 22242044

IUPAC(E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid
SMILESCOC(=O)C(CC/C=C/C1CC=CCO1)C(=O)O
InChIInChI=1S/C13H18O5/c1-17-13(16)11(12(14)15)8-3-2-6-10-7-4-5-9-18-10/h2,4-6,10-11H,3,7-9H2,1H3,(H,14,15)/b6-2+
InChIKeyUBWUNDGETIDBHP-QHHAFSJGSA-N
MW254.28 g/mol
LogP1.54
Rot. Bonds6

About (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid

(E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid (PubChem CID 22242044) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid
PubChem CID22242044
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid
SMILESCOC(=O)C(CC/C=C/C1CC=CCO1)C(=O)O
InChIInChI=1S/C13H18O5/c1-17-13(16)11(12(14)15)8-3-2-6-10-7-4-5-9-18-10/h2,4-6,10-11H,3,7-9H2,1H3,(H,14,15)/b6-2+
InChIKeyUBWUNDGETIDBHP-QHHAFSJGSA-N
XLogP1.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid?
The IUPAC name of (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid (CID 22242044) is (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid.
What is the SMILES notation for (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid?
The canonical SMILES for (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid is COC(=O)C(CC/C=C/C1CC=CCO1)C(=O)O.
What is the InChIKey of (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid?
The InChIKey is UBWUNDGETIDBHP-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-13(16)11(12(14)15)8-3-2-6-10-7-4-5-9-18-10/h2,4-6,10-11H,3,7-9H2,1H3,(H,14,15)/b6-2+.
What are the key properties of (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid?
(E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3,6-dihydro-2H-pyran-2-yl)-2-methoxycarbonylhex-5-enoic acid is sourced from PubChem (CID 22242044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).