5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal

C15H20O3 — CID 54564617

IUPAC5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
SMILESCC(C#CC1(O)C(C)CC(=O)CC1(C)C)=CC=O
InChIInChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8,12,18H,9-10H2,1-4H3
InChIKeyZSXZODRPSLPNPO-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.89
Rot. Bonds1

About 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal

5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal (PubChem CID 54564617) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal.

Molecular Properties

Compound Name5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
PubChem CID54564617
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
SMILESCC(C#CC1(O)C(C)CC(=O)CC1(C)C)=CC=O
InChIInChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8,12,18H,9-10H2,1-4H3
InChIKeyZSXZODRPSLPNPO-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal?
The IUPAC name of 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal (CID 54564617) is 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal.
What is the SMILES notation for 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal?
The canonical SMILES for 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal is CC(C#CC1(O)C(C)CC(=O)CC1(C)C)=CC=O.
What is the InChIKey of 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal?
The InChIKey is ZSXZODRPSLPNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8,12,18H,9-10H2,1-4H3.
What are the key properties of 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal?
5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal has a molecular weight of 248.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal is sourced from PubChem (CID 54564617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).