(4-acetamidocyclohex-2-en-1-yl) acetate

C10H15NO3 — CID 538537

IUPAC(4-acetamidocyclohex-2-en-1-yl) acetate
SMILESCC(=O)NC1C=CC(OC(C)=O)CC1
InChIInChI=1S/C10H15NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3,5,9-10H,4,6H2,1-2H3,(H,11,12)
InChIKeyCDVYWFMIMWCOII-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds2

About (4-acetamidocyclohex-2-en-1-yl) acetate

(4-acetamidocyclohex-2-en-1-yl) acetate (PubChem CID 538537) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (4-acetamidocyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-acetamidocyclohex-2-en-1-yl) acetate
PubChem CID538537
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(4-acetamidocyclohex-2-en-1-yl) acetate
SMILESCC(=O)NC1C=CC(OC(C)=O)CC1
InChIInChI=1S/C10H15NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3,5,9-10H,4,6H2,1-2H3,(H,11,12)
InChIKeyCDVYWFMIMWCOII-UHFFFAOYSA-N
XLogP0.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4-acetamidocyclohex-2-en-1-yl) acetate?
The IUPAC name of (4-acetamidocyclohex-2-en-1-yl) acetate (CID 538537) is (4-acetamidocyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (4-acetamidocyclohex-2-en-1-yl) acetate?
The canonical SMILES for (4-acetamidocyclohex-2-en-1-yl) acetate is CC(=O)NC1C=CC(OC(C)=O)CC1.
What is the InChIKey of (4-acetamidocyclohex-2-en-1-yl) acetate?
The InChIKey is CDVYWFMIMWCOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7(12)11-9-3-5-10(6-4-9)14-8(2)13/h3,5,9-10H,4,6H2,1-2H3,(H,11,12).
What are the key properties of (4-acetamidocyclohex-2-en-1-yl) acetate?
(4-acetamidocyclohex-2-en-1-yl) acetate has a molecular weight of 197.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidocyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 538537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).