(3,4,4-trimethylcyclopent-2-en-1-yl) acetate

C10H16O2 — CID 46944496

IUPAC(3,4,4-trimethylcyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(C)C(C)(C)C1
InChIInChI=1S/C10H16O2/c1-7-5-9(12-8(2)11)6-10(7,3)4/h5,9H,6H2,1-4H3
InChIKeyHZOWOATZOBICLG-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.29
Rot. Bonds1

About (3,4,4-trimethylcyclopent-2-en-1-yl) acetate

(3,4,4-trimethylcyclopent-2-en-1-yl) acetate (PubChem CID 46944496) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3,4,4-trimethylcyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(3,4,4-trimethylcyclopent-2-en-1-yl) acetate
PubChem CID46944496
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3,4,4-trimethylcyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(C)C(C)(C)C1
InChIInChI=1S/C10H16O2/c1-7-5-9(12-8(2)11)6-10(7,3)4/h5,9H,6H2,1-4H3
InChIKeyHZOWOATZOBICLG-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.29
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 (3,4,4-trimethylcyclopent-2-en-1-yl) acetate?
The IUPAC name of (3,4,4-trimethylcyclopent-2-en-1-yl) acetate (CID 46944496) is (3,4,4-trimethylcyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (3,4,4-trimethylcyclopent-2-en-1-yl) acetate?
The canonical SMILES for (3,4,4-trimethylcyclopent-2-en-1-yl) acetate is CC(=O)OC1C=C(C)C(C)(C)C1.
What is the InChIKey of (3,4,4-trimethylcyclopent-2-en-1-yl) acetate?
The InChIKey is HZOWOATZOBICLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-5-9(12-8(2)11)6-10(7,3)4/h5,9H,6H2,1-4H3.
What are the key properties of (3,4,4-trimethylcyclopent-2-en-1-yl) acetate?
(3,4,4-trimethylcyclopent-2-en-1-yl) acetate has a molecular weight of 168.24 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,4-trimethylcyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 46944496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).