(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one

C14H24O2 — CID 138638438

IUPAC(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one
SMILESC/C=C/C(=O)C1C(C)C(O)C(C)CC1(C)C
InChIInChI=1S/C14H24O2/c1-6-7-11(15)12-10(3)13(16)9(2)8-14(12,4)5/h6-7,9-10,12-13,16H,8H2,1-5H3/b7-6+
InChIKeyQVXJONQDSNNLTI-VOTSOKGWSA-N
MW224.34 g/mol
LogP2.81
Rot. Bonds2

About (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one

(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one (PubChem CID 138638438) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one
PubChem CID138638438
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one
SMILESC/C=C/C(=O)C1C(C)C(O)C(C)CC1(C)C
InChIInChI=1S/C14H24O2/c1-6-7-11(15)12-10(3)13(16)9(2)8-14(12,4)5/h6-7,9-10,12-13,16H,8H2,1-5H3/b7-6+
InChIKeyQVXJONQDSNNLTI-VOTSOKGWSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.81
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-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one?
The IUPAC name of (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one (CID 138638438) is (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one is C/C=C/C(=O)C1C(C)C(O)C(C)CC1(C)C.
What is the InChIKey of (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one?
The InChIKey is QVXJONQDSNNLTI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-7-11(15)12-10(3)13(16)9(2)8-14(12,4)5/h6-7,9-10,12-13,16H,8H2,1-5H3/b7-6+.
What are the key properties of (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one?
(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one is sourced from PubChem (CID 138638438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).