(3-deuteriocyclohex-2-en-1-yl) acetate

C8H12O2 — CID 10964607

IUPAC(3-deuteriocyclohex-2-en-1-yl) acetate
SMILES[2H]C1=CC(OC(C)=O)CCC1
InChIInChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3/i3D
InChIKeyMQNAWGURFBPDMW-WFVSFCRTSA-N
MW141.19 g/mol
LogP1.66
Rot. Bonds1

About (3-deuteriocyclohex-2-en-1-yl) acetate

(3-deuteriocyclohex-2-en-1-yl) acetate (PubChem CID 10964607) has the molecular formula C8H12O2 and a molecular weight of 141.19 g/mol. Its IUPAC name is (3-deuteriocyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(3-deuteriocyclohex-2-en-1-yl) acetate
PubChem CID10964607
Molecular FormulaC8H12O2
Molecular Weight141.19 g/mol
Exact Mass141.09
IUPAC Name(3-deuteriocyclohex-2-en-1-yl) acetate
SMILES[2H]C1=CC(OC(C)=O)CCC1
InChIInChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3/i3D
InChIKeyMQNAWGURFBPDMW-WFVSFCRTSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 51.66
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-deuteriocyclohex-2-en-1-yl) acetate?
The IUPAC name of (3-deuteriocyclohex-2-en-1-yl) acetate (CID 10964607) is (3-deuteriocyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (3-deuteriocyclohex-2-en-1-yl) acetate?
The canonical SMILES for (3-deuteriocyclohex-2-en-1-yl) acetate is [2H]C1=CC(OC(C)=O)CCC1.
What is the InChIKey of (3-deuteriocyclohex-2-en-1-yl) acetate?
The InChIKey is MQNAWGURFBPDMW-WFVSFCRTSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h3,5,8H,2,4,6H2,1H3/i3D.
What are the key properties of (3-deuteriocyclohex-2-en-1-yl) acetate?
(3-deuteriocyclohex-2-en-1-yl) acetate has a molecular weight of 141.19 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-deuteriocyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 10964607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).