methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate

C17H20O3 — CID 101211465

IUPACmethyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate
SMILESCOC(=O)/C(=C\C1CCC=CO1)C(C)c1ccccc1
InChIInChI=1S/C17H20O3/c1-13(14-8-4-3-5-9-14)16(17(18)19-2)12-15-10-6-7-11-20-15/h3-5,7-9,11-13,15H,6,10H2,1-2H3/b16-12-
InChIKeyILWVIRCIDHQCOD-VBKFSLOCSA-N
MW272.34 g/mol
LogP3.58
Rot. Bonds4

About methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate

methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate (PubChem CID 101211465) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate
PubChem CID101211465
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate
SMILESCOC(=O)/C(=C\C1CCC=CO1)C(C)c1ccccc1
InChIInChI=1S/C17H20O3/c1-13(14-8-4-3-5-9-14)16(17(18)19-2)12-15-10-6-7-11-20-15/h3-5,7-9,11-13,15H,6,10H2,1-2H3/b16-12-
InChIKeyILWVIRCIDHQCOD-VBKFSLOCSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate?
The IUPAC name of methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate (CID 101211465) is methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate.
What is the SMILES notation for methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate?
The canonical SMILES for methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate is COC(=O)/C(=C\C1CCC=CO1)C(C)c1ccccc1.
What is the InChIKey of methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate?
The InChIKey is ILWVIRCIDHQCOD-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H20O3/c1-13(14-8-4-3-5-9-14)16(17(18)19-2)12-15-10-6-7-11-20-15/h3-5,7-9,11-13,15H,6,10H2,1-2H3/b16-12-.
What are the key properties of methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate?
methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate has a molecular weight of 272.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-phenylbutanoate is sourced from PubChem (CID 101211465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).