ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate

C20H18O2 — CID 12507122

IUPACethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/C12CC(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H18O2/c1-2-22-19(21)11-12-20-13-16(14-7-3-5-9-17(14)20)15-8-4-6-10-18(15)20/h3-12,16H,2,13H2,1H3/b12-11+
InChIKeyBCULGZCQZVBKGB-VAWYXSNFSA-N
MW290.36 g/mol
LogP3.94
Rot. Bonds3

About ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate

ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate (PubChem CID 12507122) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate
PubChem CID12507122
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Nameethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/C12CC(c3ccccc31)c1ccccc12
InChIInChI=1S/C20H18O2/c1-2-22-19(21)11-12-20-13-16(14-7-3-5-9-17(14)20)15-8-4-6-10-18(15)20/h3-12,16H,2,13H2,1H3/b12-11+
InChIKeyBCULGZCQZVBKGB-VAWYXSNFSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate (CID 12507122) is ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate is CCOC(=O)/C=C/C12CC(c3ccccc31)c1ccccc12.
What is the InChIKey of ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate?
The InChIKey is BCULGZCQZVBKGB-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18O2/c1-2-22-19(21)11-12-20-13-16(14-7-3-5-9-17(14)20)15-8-4-6-10-18(15)20/h3-12,16H,2,13H2,1H3/b12-11+.
What are the key properties of ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate?
ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)prop-2-enoate is sourced from PubChem (CID 12507122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).