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

C11H16O3 — CID 72760607

IUPACmethyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate
SMILESCOC(=O)CC1CCC2C(=O)CCC12
InChIInChI=1S/C11H16O3/c1-14-11(13)6-7-2-3-9-8(7)4-5-10(9)12/h7-9H,2-6H2,1H3
InChIKeyJFVKIMSIHMATJW-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.55
Rot. Bonds2

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

methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate (PubChem CID 72760607) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate
PubChem CID72760607
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate
SMILESCOC(=O)CC1CCC2C(=O)CCC12
InChIInChI=1S/C11H16O3/c1-14-11(13)6-7-2-3-9-8(7)4-5-10(9)12/h7-9H,2-6H2,1H3
InChIKeyJFVKIMSIHMATJW-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate?
The IUPAC name of methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate (CID 72760607) is methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate?
The canonical SMILES for methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate is COC(=O)CC1CCC2C(=O)CCC12.
What is the InChIKey of methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate?
The InChIKey is JFVKIMSIHMATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11(13)6-7-2-3-9-8(7)4-5-10(9)12/h7-9H,2-6H2,1H3.
What are the key properties of methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate?
methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate has a molecular weight of 196.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate is sourced from PubChem (CID 72760607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).