[4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate

C13H18O2 — CID 10798328

IUPAC[4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C)C#CC1=CCCCC1
InChIInChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h7H,4-6,8H2,1-3H3
InChIKeyRCPSYHMNAMFFNF-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.83
Rot. Bonds1

About [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate

[4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate (PubChem CID 10798328) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate
PubChem CID10798328
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate
SMILESCC(=O)OC(C)(C)C#CC1=CCCCC1
InChIInChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h7H,4-6,8H2,1-3H3
InChIKeyRCPSYHMNAMFFNF-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate?
The IUPAC name of [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate (CID 10798328) is [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate.
What is the SMILES notation for [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate?
The canonical SMILES for [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate is CC(=O)OC(C)(C)C#CC1=CCCCC1.
What is the InChIKey of [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate?
The InChIKey is RCPSYHMNAMFFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h7H,4-6,8H2,1-3H3.
What are the key properties of [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate?
[4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate has a molecular weight of 206.28 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexen-1-yl)-2-methylbut-3-yn-2-yl] acetate is sourced from PubChem (CID 10798328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).