4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

C13H20O2 — CID 538953

IUPAC4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3
InChIKeyHFRZSVYKDDZRQY-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds2

About 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 538953) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID538953
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3
InChIKeyHFRZSVYKDDZRQY-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.63
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 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (CID 538953) is 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)C=CC1=C(C)CC(O)CC1(C)C.
What is the InChIKey of 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is HFRZSVYKDDZRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3.
What are the key properties of 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 538953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).