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

C13H20O2 — CID 6420999

IUPAC(E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+
InChIKeyUPRXEFYRIACHQZ-AATRIKPKSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds2

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

(E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one (PubChem CID 6420999) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
PubChem CID6420999
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+
InChIKeyUPRXEFYRIACHQZ-AATRIKPKSA-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 (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one (CID 6420999) is (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one is C/C=C/C(=O)C1=C(C)CC(O)CC1(C)C.
What is the InChIKey of (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one?
The InChIKey is UPRXEFYRIACHQZ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one?
(E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-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 (E)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one is sourced from PubChem (CID 6420999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).