bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate

C11H14O2 — CID 68972161

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
SMILESCCOC(=O)CC.c1cc2cc-2c1
InChIInChI=1S/C6H4.C5H10O2/c1-2-5-4-6(5)3-1;1-3-5(6)7-4-2/h1-4H;3-4H2,1-2H3
InChIKeyOVBDDSKWPZFPHG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.63
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate

bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate (PubChem CID 68972161) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
PubChem CID68972161
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
SMILESCCOC(=O)CC.c1cc2cc-2c1
InChIInChI=1S/C6H4.C5H10O2/c1-2-5-4-6(5)3-1;1-3-5(6)7-4-2/h1-4H;3-4H2,1-2H3
InChIKeyOVBDDSKWPZFPHG-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetyl propanoate;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174579142
azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate
CID 175267221
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
(3-phenylphenyl)methyl propanoate
CID 67574989
(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 174652510
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate
CID 174646378
calcium;ethyl propanoate;hydride
CID 173132885
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
ethyl propanoate;tin(2+);dichloride
CID 171374953
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate (CID 68972161) is bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate is CCOC(=O)CC.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate?
The InChIKey is OVBDDSKWPZFPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C5H10O2/c1-2-5-4-6(5)3-1;1-3-5(6)7-4-2/h1-4H;3-4H2,1-2H3.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate has a molecular weight of 178.23 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate is sourced from PubChem (CID 68972161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).