ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate

C22H24O2 — CID 101034362

IUPACethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C22H24O2/c1-3-24-22(23)16(2)14-21-15-19-9-8-17-4-6-18(7-5-17)10-12-20(21)13-11-19/h4-7,11,13-15H,3,8-10,12H2,1-2H3/b16-14+
InChIKeyLJADNHJOVUWLCM-JQIJEIRASA-N
MW320.43 g/mol
LogP4.54
Rot. Bonds3

About ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate

ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate (PubChem CID 101034362) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate
PubChem CID101034362
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Nameethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C22H24O2/c1-3-24-22(23)16(2)14-21-15-19-9-8-17-4-6-18(7-5-17)10-12-20(21)13-11-19/h4-7,11,13-15H,3,8-10,12H2,1-2H3/b16-14+
InChIKeyLJADNHJOVUWLCM-JQIJEIRASA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 9970370

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate (CID 101034362) is ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate is CCOC(=O)/C(C)=C/c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate?
The InChIKey is LJADNHJOVUWLCM-JQIJEIRASA-N. The full InChI is InChI=1S/C22H24O2/c1-3-24-22(23)16(2)14-21-15-19-9-8-17-4-6-18(7-5-17)10-12-20(21)13-11-19/h4-7,11,13-15H,3,8-10,12H2,1-2H3/b16-14+.
What are the key properties of ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate?
ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoate is sourced from PubChem (CID 101034362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).