(E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one

C12H18O2 — CID 16655251

IUPAC(E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one
SMILESCCC/C=C/C(=O)C1=CCCC(C)O1
InChIInChI=1S/C12H18O2/c1-3-4-5-8-11(13)12-9-6-7-10(2)14-12/h5,8-10H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyYSXYCPHVKSJEIU-VMPITWQZSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds4

About (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one

(E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one (PubChem CID 16655251) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one
PubChem CID16655251
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one
SMILESCCC/C=C/C(=O)C1=CCCC(C)O1
InChIInChI=1S/C12H18O2/c1-3-4-5-8-11(13)12-9-6-7-10(2)14-12/h5,8-10H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyYSXYCPHVKSJEIU-VMPITWQZSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one?
The IUPAC name of (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one (CID 16655251) is (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one?
The canonical SMILES for (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one is CCC/C=C/C(=O)C1=CCCC(C)O1.
What is the InChIKey of (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one?
The InChIKey is YSXYCPHVKSJEIU-VMPITWQZSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-8-11(13)12-9-6-7-10(2)14-12/h5,8-10H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one?
(E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)hex-2-en-1-one is sourced from PubChem (CID 16655251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).