1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate

C12H20O2 — CID 16756226

IUPAC1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
SMILESCCCC(=O)OC1CCC2CCCC21
InChIInChI=1S/C12H20O2/c1-2-4-12(13)14-11-8-7-9-5-3-6-10(9)11/h9-11H,2-8H2,1H3
InChIKeyXZPAEEXOWCRZQE-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds3

About 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate

1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate (PubChem CID 16756226) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
PubChem CID16756226
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
SMILESCCCC(=O)OC1CCC2CCCC21
InChIInChI=1S/C12H20O2/c1-2-4-12(13)14-11-8-7-9-5-3-6-10(9)11/h9-11H,2-8H2,1H3
InChIKeyXZPAEEXOWCRZQE-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-4-oxobutanoic acid
CID 151449633
[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
CID 18604130
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
2-bicyclo[4.3.2]undecanyl hexadecanoate
CID 90762696
[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate
CID 23041525
copper;cyclohexyl butanoate
CID 67654151
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
CID 18400373
[(1S,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-yl] butanoate
CID 23256437
potassium;cyclohexyl butanoate;hydride
CID 174359508
magnesium;cyclohexyl butanoate;hydride
CID 174620917

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate (CID 16756226) is 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate is CCCC(=O)OC1CCC2CCCC21.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate?
The InChIKey is XZPAEEXOWCRZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-4-12(13)14-11-8-7-9-5-3-6-10(9)11/h9-11H,2-8H2,1H3.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate?
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate has a molecular weight of 196.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate is sourced from PubChem (CID 16756226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).