4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate

C15H22O3 — CID 20535480

IUPAC4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#CC1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C15H22O3/c1-10(18-12(3)16)6-7-13-11(2)14(17)8-9-15(13,4)5/h10,14,17H,8-9H2,1-5H3
InChIKeyVRHJLODIWQFQBY-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds1

About 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate

4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate (PubChem CID 20535480) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate.

Molecular Properties

Compound Name4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate
PubChem CID20535480
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#CC1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C15H22O3/c1-10(18-12(3)16)6-7-13-11(2)14(17)8-9-15(13,4)5/h10,14,17H,8-9H2,1-5H3
InChIKeyVRHJLODIWQFQBY-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate?
The IUPAC name of 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate (CID 20535480) is 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate.
What is the SMILES notation for 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate?
The canonical SMILES for 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate is CC(=O)OC(C)C#CC1=C(C)C(O)CCC1(C)C.
What is the InChIKey of 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate?
The InChIKey is VRHJLODIWQFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(18-12(3)16)6-7-13-11(2)14(17)8-9-15(13,4)5/h10,14,17H,8-9H2,1-5H3.
What are the key properties of 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate?
4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate has a molecular weight of 250.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate is sourced from PubChem (CID 20535480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).