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

C13H20O2 — CID 134933532

IUPAC(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one
SMILESC/C(=C\C(C)(C)C)C(=O)C1=CCCCO1
InChIInChI=1S/C13H20O2/c1-10(9-13(2,3)4)12(14)11-7-5-6-8-15-11/h7,9H,5-6,8H2,1-4H3/b10-9+
InChIKeyPJDVPJOGLRWMTI-MDZDMXLPSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds2

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

(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one (PubChem CID 134933532) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one
PubChem CID134933532
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one
SMILESC/C(=C\C(C)(C)C)C(=O)C1=CCCCO1
InChIInChI=1S/C13H20O2/c1-10(9-13(2,3)4)12(14)11-7-5-6-8-15-11/h7,9H,5-6,8H2,1-4H3/b10-9+
InChIKeyPJDVPJOGLRWMTI-MDZDMXLPSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
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-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one (CID 134933532) is (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one is C/C(=C\C(C)(C)C)C(=O)C1=CCCCO1.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one?
The InChIKey is PJDVPJOGLRWMTI-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(9-13(2,3)4)12(14)11-7-5-6-8-15-11/h7,9H,5-6,8H2,1-4H3/b10-9+.
What are the key properties of (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one?
(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-pyran-6-yl)-2,4,4-trimethylpent-2-en-1-one is sourced from PubChem (CID 134933532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).