[4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate

C28H42O4 — CID 118880237

IUPAC[4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(OCCC2CC3CC2C2CCCC32)C(C)C)cc1
InChIInChI=1S/C28H42O4/c1-6-28(4,5)27(29)32-22-12-10-21(11-13-22)31-26(18(2)3)30-15-14-19-16-20-17-25(19)24-9-7-8-23(20)24/h10-13,18-20,23-26H,6-9,14-17H2,1-5H3
InChIKeyQHBOPQGSYYELON-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.87
Rot. Bonds10

About [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate

[4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate (PubChem CID 118880237) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate
PubChem CID118880237
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name[4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(OCCC2CC3CC2C2CCCC32)C(C)C)cc1
InChIInChI=1S/C28H42O4/c1-6-28(4,5)27(29)32-22-12-10-21(11-13-22)31-26(18(2)3)30-15-14-19-16-20-17-25(19)24-9-7-8-23(20)24/h10-13,18-20,23-26H,6-9,14-17H2,1-5H3
InChIKeyQHBOPQGSYYELON-UHFFFAOYSA-N
XLogP6.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate (CID 118880237) is [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(OC(OCCC2CC3CC2C2CCCC32)C(C)C)cc1.
What is the InChIKey of [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate?
The InChIKey is QHBOPQGSYYELON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-6-28(4,5)27(29)32-22-12-10-21(11-13-22)31-26(18(2)3)30-15-14-19-16-20-17-25(19)24-9-7-8-23(20)24/h10-13,18-20,23-26H,6-9,14-17H2,1-5H3.
What are the key properties of [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate?
[4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate has a molecular weight of 442.64 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118880237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).