4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one

C13H20O2 — CID 122383022

IUPAC4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one
SMILESCC(=O)CCC1=C(C)C(O)C=CC1(C)C
InChIInChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h7-8,12,15H,5-6H2,1-4H3
InChIKeyAISPZENIMCKRLU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds3

About 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one

4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one (PubChem CID 122383022) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one
PubChem CID122383022
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one
SMILESCC(=O)CCC1=C(C)C(O)C=CC1(C)C
InChIInChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h7-8,12,15H,5-6H2,1-4H3
InChIKeyAISPZENIMCKRLU-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one?
The IUPAC name of 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one (CID 122383022) is 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one?
The canonical SMILES for 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one is CC(=O)CCC1=C(C)C(O)C=CC1(C)C.
What is the InChIKey of 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one?
The InChIKey is AISPZENIMCKRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h7-8,12,15H,5-6H2,1-4H3.
What are the key properties of 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one?
4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-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 4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one is sourced from PubChem (CID 122383022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).