(1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate

C12H18O3 — CID 67249633

IUPAC(1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate
SMILESCCC1C(OC(C)=O)CC2CC(=O)CC21
InChIInChI=1S/C12H18O3/c1-3-10-11-6-9(14)4-8(11)5-12(10)15-7(2)13/h8,10-12H,3-6H2,1-2H3
InChIKeyUNFWTUVNIYPZGI-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds2

About (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate

(1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate (PubChem CID 67249633) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate.

Molecular Properties

Compound Name(1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate
PubChem CID67249633
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate
SMILESCCC1C(OC(C)=O)CC2CC(=O)CC21
InChIInChI=1S/C12H18O3/c1-3-10-11-6-9(14)4-8(11)5-12(10)15-7(2)13/h8,10-12H,3-6H2,1-2H3
InChIKeyUNFWTUVNIYPZGI-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate?
The IUPAC name of (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate (CID 67249633) is (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate.
What is the SMILES notation for (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate?
The canonical SMILES for (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate is CCC1C(OC(C)=O)CC2CC(=O)CC21.
What is the InChIKey of (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate?
The InChIKey is UNFWTUVNIYPZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-10-11-6-9(14)4-8(11)5-12(10)15-7(2)13/h8,10-12H,3-6H2,1-2H3.
What are the key properties of (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate?
(1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl) acetate is sourced from PubChem (CID 67249633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).