(Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one

C12H18O2 — CID 166484229

IUPAC(Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C\C1=C(C)CC(C)(C)OC1
InChIInChI=1S/C12H18O2/c1-9-7-12(3,4)14-8-11(9)6-5-10(2)13/h5-6H,7-8H2,1-4H3/b6-5-
InChIKeyBKJPQYLLMFKEIF-WAYWQWQTSA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds2

About (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one

(Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one (PubChem CID 166484229) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one
PubChem CID166484229
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C\C1=C(C)CC(C)(C)OC1
InChIInChI=1S/C12H18O2/c1-9-7-12(3,4)14-8-11(9)6-5-10(2)13/h5-6H,7-8H2,1-4H3/b6-5-
InChIKeyBKJPQYLLMFKEIF-WAYWQWQTSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.65
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 (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one?
The IUPAC name of (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one (CID 166484229) is (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one is CC(=O)/C=C\C1=C(C)CC(C)(C)OC1.
What is the InChIKey of (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one?
The InChIKey is BKJPQYLLMFKEIF-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-7-12(3,4)14-8-11(9)6-5-10(2)13/h5-6H,7-8H2,1-4H3/b6-5-.
What are the key properties of (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one?
(Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4,6,6-trimethyl-2,5-dihydropyran-3-yl)but-3-en-2-one is sourced from PubChem (CID 166484229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).