ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate

C16H23NO2 — CID 145099618

IUPACethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate
SMILESC=C/C=c1/c(CCC(=O)OC)c[nH]/c1=C/C=C.CC
InChIInChI=1S/C14H17NO2.C2H6/c1-4-6-12-11(8-9-14(16)17-3)10-15-13(12)7-5-2;1-2/h4-7,10,15H,1-2,8-9H2,3H3;1-2H3/b12-6-,13-7+;
InChIKeyUWNJIWHUZXAWMD-MZKOTONUSA-N
MW261.37 g/mol
LogP2.08
Rot. Bonds5

About ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate

ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate (PubChem CID 145099618) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate
PubChem CID145099618
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate
SMILESC=C/C=c1/c(CCC(=O)OC)c[nH]/c1=C/C=C.CC
InChIInChI=1S/C14H17NO2.C2H6/c1-4-6-12-11(8-9-14(16)17-3)10-15-13(12)7-5-2;1-2/h4-7,10,15H,1-2,8-9H2,3H3;1-2H3/b12-6-,13-7+;
InChIKeyUWNJIWHUZXAWMD-MZKOTONUSA-N
XLogP2.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate?
The IUPAC name of ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate (CID 145099618) is ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate is C=C/C=c1/c(CCC(=O)OC)c[nH]/c1=C/C=C.CC.
What is the InChIKey of ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate?
The InChIKey is UWNJIWHUZXAWMD-MZKOTONUSA-N. The full InChI is InChI=1S/C14H17NO2.C2H6/c1-4-6-12-11(8-9-14(16)17-3)10-15-13(12)7-5-2;1-2/h4-7,10,15H,1-2,8-9H2,3H3;1-2H3/b12-6-,13-7+;.
What are the key properties of ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate?
ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate has a molecular weight of 261.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(4Z,5E)-4,5-bis(prop-2-enylidene)-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 145099618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).