4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one

C13H20O2 — CID 520684

IUPAC4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1C=CC(C)O
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3
InChIKeyMDCGEAGEQVMWPE-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.48
Rot. Bonds2

About 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one

4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 520684) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID520684
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1C=CC(C)O
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3
InChIKeyMDCGEAGEQVMWPE-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one (CID 520684) is 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1C=CC(C)O.
What is the InChIKey of 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is MDCGEAGEQVMWPE-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/h5-7,10,12,14H,8H2,1-4H3.
What are the key properties of 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one?
4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 520684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).