methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate

C24H26O2 — CID 134974231

IUPACmethyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cc2ccc1CCCCc1ccc(cc1)CCCC2
InChIInChI=1S/C24H26O2/c1-26-24(25)17-16-23-18-21-8-3-2-6-19-10-12-20(13-11-19)7-4-5-9-22(23)15-14-21/h10-15,18H,2-9H2,1H3
InChIKeyFBVSDLUDKVMLCI-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.66
Rot. Bonds

About methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate

methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate (PubChem CID 134974231) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate
PubChem CID134974231
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Namemethyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cc2ccc1CCCCc1ccc(cc1)CCCC2
InChIInChI=1S/C24H26O2/c1-26-24(25)17-16-23-18-21-8-3-2-6-19-10-12-20(13-11-19)7-4-5-9-22(23)15-14-21/h10-15,18H,2-9H2,1H3
InChIKeyFBVSDLUDKVMLCI-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate (CID 134974231) is methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate is COC(=O)C#Cc1cc2ccc1CCCCc1ccc(cc1)CCCC2.
What is the InChIKey of methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate?
The InChIKey is FBVSDLUDKVMLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-26-24(25)17-16-23-18-21-8-3-2-6-19-10-12-20(13-11-19)7-4-5-9-22(23)15-14-21/h10-15,18H,2-9H2,1H3.
What are the key properties of methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate?
methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate has a molecular weight of 346.47 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-tricyclo[12.2.2.26,9]icosa-1(17),6,8,14(18),15,19-hexaenyl)prop-2-ynoate is sourced from PubChem (CID 134974231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).