(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one

C14H18O2 — CID 140592896

IUPAC(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one
SMILESCCC(C)(C)C(=O)/C=C(\O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-4-14(2,3)13(16)10-12(15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3/b12-10-
InChIKeyLWJVLBVEYRFZDO-BENRWUELSA-N
MW218.30 g/mol
LogP3.59
Rot. Bonds4

About (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one

(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one (PubChem CID 140592896) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one
PubChem CID140592896
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one
SMILESCCC(C)(C)C(=O)/C=C(\O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-4-14(2,3)13(16)10-12(15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3/b12-10-
InChIKeyLWJVLBVEYRFZDO-BENRWUELSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium
CID 140592895
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
CID 140597245
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
CID 140597254
CID 6477793
CID 6477793
2,2-dimethyl-N-phenacylbutanamide
CID 64991408
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-phenylprop-2-en-1-one;methanol
CID 142102449
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
N'-(2,2-dimethylbutanoyl)benzohydrazide
CID 129281767
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
benzoic acid;bis(propan-1-ol)
CID 175024841

Frequently Asked Questions

What is the IUPAC name of (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one?
The IUPAC name of (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one (CID 140592896) is (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one.
What is the SMILES notation for (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one?
The canonical SMILES for (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one is CCC(C)(C)C(=O)/C=C(\O)c1ccccc1.
What is the InChIKey of (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one?
The InChIKey is LWJVLBVEYRFZDO-BENRWUELSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-14(2,3)13(16)10-12(15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3/b12-10-.
What are the key properties of (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one?
(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one is sourced from PubChem (CID 140592896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).