(2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one

C17H20O2 — CID 135079434

IUPAC(2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
SMILESCCC/C(=C\c1ccccc1)C(=O)C1=CCCCO1
InChIInChI=1S/C17H20O2/c1-2-8-15(13-14-9-4-3-5-10-14)17(18)16-11-6-7-12-19-16/h3-5,9-11,13H,2,6-8,12H2,1H3/b15-13+
InChIKeyWVYXFKMDKLXDFT-FYWRMAATSA-N
MW256.34 g/mol
LogP4.13
Rot. Bonds5

About (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one

(2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one (PubChem CID 135079434) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
PubChem CID135079434
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
SMILESCCC/C(=C\c1ccccc1)C(=O)C1=CCCCO1
InChIInChI=1S/C17H20O2/c1-2-8-15(13-14-9-4-3-5-10-14)17(18)16-11-6-7-12-19-16/h3-5,9-11,13H,2,6-8,12H2,1H3/b15-13+
InChIKeyWVYXFKMDKLXDFT-FYWRMAATSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-pyran-6-yl)-3-phenylprop-2-en-1-one
CID 71377802
1-(3,4-dihydro-2H-pyran-6-yl)hexan-1-one
CID 102648616
(E)-3-(3,4-dihydro-2H-pyran-6-yl)-3-methoxy-1-phenylprop-2-en-1-one
CID 135037853
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
(2Z)-2-benzylidenehexanoate
CID 21157937
3,4-dihydro-2H-pyran-6-yl-(2-ethoxyphenyl)methanone
CID 102647006
1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one
CID 103458414
2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 102648365
3,4-dihydro-2H-pyran-6-yl-(4-methylquinolin-2-yl)methanone
CID 102647067

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one?
The IUPAC name of (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one (CID 135079434) is (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one.
What is the SMILES notation for (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one?
The canonical SMILES for (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one is CCC/C(=C\c1ccccc1)C(=O)C1=CCCCO1.
What is the InChIKey of (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one?
The InChIKey is WVYXFKMDKLXDFT-FYWRMAATSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-8-15(13-14-9-4-3-5-10-14)17(18)16-11-6-7-12-19-16/h3-5,9-11,13H,2,6-8,12H2,1H3/b15-13+.
What are the key properties of (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one?
(2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one has a molecular weight of 256.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one is sourced from PubChem (CID 135079434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).