[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol

C21H26O3 — CID 118619241

IUPAC[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol
SMILESCCOCCOc1cc(C)c2c(c1)CCCc1ccc(CO)cc1-2
InChIInChI=1S/C21H26O3/c1-3-23-9-10-24-19-11-15(2)21-18(13-19)6-4-5-17-8-7-16(14-22)12-20(17)21/h7-8,11-13,22H,3-6,9-10,14H2,1-2H3
InChIKeyXEVBIOCYEUFPHN-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.06
Rot. Bonds6

About [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol

[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol (PubChem CID 118619241) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol.

Molecular Properties

Compound Name[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol
PubChem CID118619241
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol
SMILESCCOCCOc1cc(C)c2c(c1)CCCc1ccc(CO)cc1-2
InChIInChI=1S/C21H26O3/c1-3-23-9-10-24-19-11-15(2)21-18(13-19)6-4-5-17-8-7-16(14-22)12-20(17)21/h7-8,11-13,22H,3-6,9-10,14H2,1-2H3
InChIKeyXEVBIOCYEUFPHN-UHFFFAOYSA-N
XLogP4.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol?
The IUPAC name of [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol (CID 118619241) is [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol.
What is the SMILES notation for [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol?
The canonical SMILES for [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol is CCOCCOc1cc(C)c2c(c1)CCCc1ccc(CO)cc1-2.
What is the InChIKey of [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol?
The InChIKey is XEVBIOCYEUFPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-23-9-10-24-19-11-15(2)21-18(13-19)6-4-5-17-8-7-16(14-22)12-20(17)21/h7-8,11-13,22H,3-6,9-10,14H2,1-2H3.
What are the key properties of [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol?
[13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol has a molecular weight of 326.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-ethoxyethoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methanol is sourced from PubChem (CID 118619241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).