cyclohexen-1-ylmethyl acetate

C9H14O2 — CID 10063295

IUPACcyclohexen-1-ylmethyl acetate
SMILESCC(=O)OCC1=CCCCC1
InChIInChI=1S/C9H14O2/c1-8(10)11-7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3
InChIKeyVXZDQBJIACAKNE-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.05
Rot. Bonds2

About cyclohexen-1-ylmethyl acetate

cyclohexen-1-ylmethyl acetate (PubChem CID 10063295) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is cyclohexen-1-ylmethyl acetate.

Molecular Properties

Compound Namecyclohexen-1-ylmethyl acetate
PubChem CID10063295
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namecyclohexen-1-ylmethyl acetate
SMILESCC(=O)OCC1=CCCCC1
InChIInChI=1S/C9H14O2/c1-8(10)11-7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3
InChIKeyVXZDQBJIACAKNE-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-ylmethyl acetate?
The IUPAC name of cyclohexen-1-ylmethyl acetate (CID 10063295) is cyclohexen-1-ylmethyl acetate.
What is the SMILES notation for cyclohexen-1-ylmethyl acetate?
The canonical SMILES for cyclohexen-1-ylmethyl acetate is CC(=O)OCC1=CCCCC1.
What is the InChIKey of cyclohexen-1-ylmethyl acetate?
The InChIKey is VXZDQBJIACAKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(10)11-7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3.
What are the key properties of cyclohexen-1-ylmethyl acetate?
cyclohexen-1-ylmethyl acetate has a molecular weight of 154.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylmethyl acetate is sourced from PubChem (CID 10063295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).