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

C14H22O2 — CID 70540562

IUPAC4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCC1=CCCC(C)(C)C1C=CC(=O)C(C)O
InChIInChI=1S/C14H22O2/c1-10-6-5-9-14(3,4)12(10)7-8-13(16)11(2)15/h6-8,11-12,15H,5,9H2,1-4H3
InChIKeyOMXJSAZOUQHWSQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.88
Rot. Bonds3

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

4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (PubChem CID 70540562) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
PubChem CID70540562
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCC1=CCCC(C)(C)C1C=CC(=O)C(C)O
InChIInChI=1S/C14H22O2/c1-10-6-5-9-14(3,4)12(10)7-8-13(16)11(2)15/h6-8,11-12,15H,5,9H2,1-4H3
InChIKeyOMXJSAZOUQHWSQ-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.88
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 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The IUPAC name of 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (CID 70540562) is 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.
What is the SMILES notation for 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The canonical SMILES for 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is CC1=CCCC(C)(C)C1C=CC(=O)C(C)O.
What is the InChIKey of 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The InChIKey is OMXJSAZOUQHWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-6-5-9-14(3,4)12(10)7-8-13(16)11(2)15/h6-8,11-12,15H,5,9H2,1-4H3.
What are the key properties of 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one has a molecular weight of 222.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is sourced from PubChem (CID 70540562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).