ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate

C20H22O2 — CID 142281132

IUPACethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate
SMILESC=Cc1cc2ccc(C)cc2c(CCC(=O)OCC)c1C=C
InChIInChI=1S/C20H22O2/c1-5-15-13-16-9-8-14(4)12-19(16)18(17(15)6-2)10-11-20(21)22-7-3/h5-6,8-9,12-13H,1-2,7,10-11H2,3-4H3
InChIKeyQTFPDEGUXBEVRU-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.93
Rot. Bonds6

About ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate

ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate (PubChem CID 142281132) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate
PubChem CID142281132
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Nameethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate
SMILESC=Cc1cc2ccc(C)cc2c(CCC(=O)OCC)c1C=C
InChIInChI=1S/C20H22O2/c1-5-15-13-16-9-8-14(4)12-19(16)18(17(15)6-2)10-11-20(21)22-7-3/h5-6,8-9,12-13H,1-2,7,10-11H2,3-4H3
InChIKeyQTFPDEGUXBEVRU-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate?
The IUPAC name of ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate (CID 142281132) is ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate is C=Cc1cc2ccc(C)cc2c(CCC(=O)OCC)c1C=C.
What is the InChIKey of ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate?
The InChIKey is QTFPDEGUXBEVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-5-15-13-16-9-8-14(4)12-19(16)18(17(15)6-2)10-11-20(21)22-7-3/h5-6,8-9,12-13H,1-2,7,10-11H2,3-4H3.
What are the key properties of ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate?
ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate has a molecular weight of 294.39 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,3-bis(ethenyl)-7-methylnaphthalen-1-yl]propanoate is sourced from PubChem (CID 142281132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).