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

C13H20O2 — CID 57002849

IUPAC1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC1=CCCC(C)(C)C1C=CC(=O)CO
InChIInChI=1S/C13H20O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h5-7,12,14H,4,8-9H2,1-3H3
InChIKeyHQYVXCLVNVVBPO-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.49
Rot. Bonds3

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

1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 57002849) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID57002849
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC1=CCCC(C)(C)C1C=CC(=O)CO
InChIInChI=1S/C13H20O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h5-7,12,14H,4,8-9H2,1-3H3
InChIKeyHQYVXCLVNVVBPO-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (CID 57002849) is 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is CC1=CCCC(C)(C)C1C=CC(=O)CO.
What is the InChIKey of 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is HQYVXCLVNVVBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h5-7,12,14H,4,8-9H2,1-3H3.
What are the key properties of 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 57002849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).