(2-acetylcyclohexen-1-yl) acetate

C10H14O3 — CID 13247259

IUPAC(2-acetylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(C(C)=O)CCCC1
InChIInChI=1S/C10H14O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H2,1-2H3
InChIKeyXANZNYPEPSQRPU-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.97
Rot. Bonds2

About (2-acetylcyclohexen-1-yl) acetate

(2-acetylcyclohexen-1-yl) acetate (PubChem CID 13247259) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2-acetylcyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(2-acetylcyclohexen-1-yl) acetate
PubChem CID13247259
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2-acetylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(C(C)=O)CCCC1
InChIInChI=1S/C10H14O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H2,1-2H3
InChIKeyXANZNYPEPSQRPU-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-acetylcyclohexen-1-yl) acetate?
The IUPAC name of (2-acetylcyclohexen-1-yl) acetate (CID 13247259) is (2-acetylcyclohexen-1-yl) acetate.
What is the SMILES notation for (2-acetylcyclohexen-1-yl) acetate?
The canonical SMILES for (2-acetylcyclohexen-1-yl) acetate is CC(=O)OC1=C(C(C)=O)CCCC1.
What is the InChIKey of (2-acetylcyclohexen-1-yl) acetate?
The InChIKey is XANZNYPEPSQRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H2,1-2H3.
What are the key properties of (2-acetylcyclohexen-1-yl) acetate?
(2-acetylcyclohexen-1-yl) acetate has a molecular weight of 182.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylcyclohexen-1-yl) acetate is sourced from PubChem (CID 13247259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).