(4-acetyloxycyclopent-2-en-1-yl)methyl acetate

C10H14O4 — CID 22386414

IUPAC(4-acetyloxycyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1C=CC(OC(C)=O)C1
InChIInChI=1S/C10H14O4/c1-7(11)13-6-9-3-4-10(5-9)14-8(2)12/h3-4,9-10H,5-6H2,1-2H3
InChIKeyLBLBDRUCQULSJN-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds3

About (4-acetyloxycyclopent-2-en-1-yl)methyl acetate

(4-acetyloxycyclopent-2-en-1-yl)methyl acetate (PubChem CID 22386414) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4-acetyloxycyclopent-2-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(4-acetyloxycyclopent-2-en-1-yl)methyl acetate
PubChem CID22386414
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4-acetyloxycyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1C=CC(OC(C)=O)C1
InChIInChI=1S/C10H14O4/c1-7(11)13-6-9-3-4-10(5-9)14-8(2)12/h3-4,9-10H,5-6H2,1-2H3
InChIKeyLBLBDRUCQULSJN-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyloxycyclopent-2-en-1-yl)methyl acetate?
The IUPAC name of (4-acetyloxycyclopent-2-en-1-yl)methyl acetate (CID 22386414) is (4-acetyloxycyclopent-2-en-1-yl)methyl acetate.
What is the SMILES notation for (4-acetyloxycyclopent-2-en-1-yl)methyl acetate?
The canonical SMILES for (4-acetyloxycyclopent-2-en-1-yl)methyl acetate is CC(=O)OCC1C=CC(OC(C)=O)C1.
What is the InChIKey of (4-acetyloxycyclopent-2-en-1-yl)methyl acetate?
The InChIKey is LBLBDRUCQULSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)13-6-9-3-4-10(5-9)14-8(2)12/h3-4,9-10H,5-6H2,1-2H3.
What are the key properties of (4-acetyloxycyclopent-2-en-1-yl)methyl acetate?
(4-acetyloxycyclopent-2-en-1-yl)methyl acetate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxycyclopent-2-en-1-yl)methyl acetate is sourced from PubChem (CID 22386414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).