(2-formylcyclohexyl) acetate

C9H14O3 — CID 12915545

IUPAC(2-formylcyclohexyl) acetate
SMILESCC(=O)OC1CCCCC1C=O
InChIInChI=1S/C9H14O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h6,8-9H,2-5H2,1H3
InChIKeyPZIZFDADWKNTCY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds2

About (2-formylcyclohexyl) acetate

(2-formylcyclohexyl) acetate (PubChem CID 12915545) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2-formylcyclohexyl) acetate.

Molecular Properties

Compound Name(2-formylcyclohexyl) acetate
PubChem CID12915545
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2-formylcyclohexyl) acetate
SMILESCC(=O)OC1CCCCC1C=O
InChIInChI=1S/C9H14O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h6,8-9H,2-5H2,1H3
InChIKeyPZIZFDADWKNTCY-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formylcyclohexyl) acetate?
The IUPAC name of (2-formylcyclohexyl) acetate (CID 12915545) is (2-formylcyclohexyl) acetate.
What is the SMILES notation for (2-formylcyclohexyl) acetate?
The canonical SMILES for (2-formylcyclohexyl) acetate is CC(=O)OC1CCCCC1C=O.
What is the InChIKey of (2-formylcyclohexyl) acetate?
The InChIKey is PZIZFDADWKNTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h6,8-9H,2-5H2,1H3.
What are the key properties of (2-formylcyclohexyl) acetate?
(2-formylcyclohexyl) acetate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylcyclohexyl) acetate is sourced from PubChem (CID 12915545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).