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

C13H20O2 — CID 22146502

IUPAC(E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC1=C(/C=C/C(=O)CO)C(C)(C)CCC1
InChIInChI=1S/C13H20O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h6-7,14H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyBIZRNFAEDBHWOS-VOTSOKGWSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds3

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

(E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 22146502) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID22146502
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC1=C(/C=C/C(=O)CO)C(C)(C)CCC1
InChIInChI=1S/C13H20O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h6-7,14H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyBIZRNFAEDBHWOS-VOTSOKGWSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (CID 22146502) is (E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is CC1=C(/C=C/C(=O)CO)C(C)(C)CCC1.
What is the InChIKey of (E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is BIZRNFAEDBHWOS-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h6-7,14H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of (E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
(E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 22146502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).