bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate

C11H12O3 — CID 174646378

IUPACbicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate
SMILESCCC(=O)OC.O=C1c2cccc1c2
InChIInChI=1S/C7H4O.C4H8O2/c8-7-5-2-1-3-6(7)4-5;1-3-4(5)6-2/h1-4H;3H2,1-2H3
InChIKeyDYJCWXSNVGVORX-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.80
Rot. Bonds1

About bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate

bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate (PubChem CID 174646378) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate
PubChem CID174646378
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namebicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate
SMILESCCC(=O)OC.O=C1c2cccc1c2
InChIInChI=1S/C7H4O.C4H8O2/c8-7-5-2-1-3-6(7)4-5;1-3-4(5)6-2/h1-4H;3H2,1-2H3
InChIKeyDYJCWXSNVGVORX-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 68972161
acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174579142
lithium;hydride;methyl propanoate
CID 174158387
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
2,6-ditert-butylphenol;methyl propanoate
CID 174866169
CID 45052167
CID 45052167
2-methylnaphthalene-1,4-dione;methyl propanoate
CID 68918389
methyl propanoate;sulfuryl difluoride
CID 146421317
methyl methanesulfonate;methyl propanoate
CID 174856082
methyl propanoate;trichlorostannane
CID 174538862
formic acid;methyl propanoate
CID 161212628

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate?
The IUPAC name of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate (CID 174646378) is bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate?
The canonical SMILES for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate is CCC(=O)OC.O=C1c2cccc1c2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate?
The InChIKey is DYJCWXSNVGVORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O.C4H8O2/c8-7-5-2-1-3-6(7)4-5;1-3-4(5)6-2/h1-4H;3H2,1-2H3.
What are the key properties of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate?
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate has a molecular weight of 192.21 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate is sourced from PubChem (CID 174646378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).