(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one

C15H20O2 — CID 153307172

IUPAC(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
SMILESCCC(C)(C)C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H20O2/c1-5-15(2,3)14(16)11-8-12-6-9-13(17-4)10-7-12/h6-11H,5H2,1-4H3/b11-8+
InChIKeyJYQGMXTVCRFZFK-DHZHZOJOSA-N
MW232.32 g/mol
LogP3.71
Rot. Bonds5

About (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one

(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one (PubChem CID 153307172) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
PubChem CID153307172
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
SMILESCCC(C)(C)C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H20O2/c1-5-15(2,3)14(16)11-8-12-6-9-13(17-4)10-7-12/h6-11H,5H2,1-4H3/b11-8+
InChIKeyJYQGMXTVCRFZFK-DHZHZOJOSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.71
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

(E)-3-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 46554675
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
CID 6250620
(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride
CID 6474494
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 142376827
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] 2,2-dimethylbutanoate
CID 153307254
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one (CID 153307172) is (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one is CCC(C)(C)C(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one?
The InChIKey is JYQGMXTVCRFZFK-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-15(2,3)14(16)11-8-12-6-9-13(17-4)10-7-12/h6-11H,5H2,1-4H3/b11-8+.
What are the key properties of (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one?
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one is sourced from PubChem (CID 153307172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).