(E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one

C12H18O2 — CID 91749226

IUPAC(E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=CCC(O)CC1(C)C
InChIInChI=1S/C12H18O2/c1-4-5-11(14)10-7-6-9(13)8-12(10,2)3/h4-5,7,9,13H,6,8H2,1-3H3/b5-4+
InChIKeyZFOVDQCWKGLFBS-SNAWJCMRSA-N
MW194.27 g/mol
LogP2.24
Rot. Bonds2

About (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one

(E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one (PubChem CID 91749226) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one
PubChem CID91749226
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=CCC(O)CC1(C)C
InChIInChI=1S/C12H18O2/c1-4-5-11(14)10-7-6-9(13)8-12(10,2)3/h4-5,7,9,13H,6,8H2,1-3H3/b5-4+
InChIKeyZFOVDQCWKGLFBS-SNAWJCMRSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
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-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one (CID 91749226) is (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one is C/C=C/C(=O)C1=CCC(O)CC1(C)C.
What is the InChIKey of (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one?
The InChIKey is ZFOVDQCWKGLFBS-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-11(14)10-7-6-9(13)8-12(10,2)3/h4-5,7,9,13H,6,8H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one?
(E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-6,6-dimethylcyclohexen-1-yl)but-2-en-1-one is sourced from PubChem (CID 91749226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).