[2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate

C24H30O4 — CID 140980018

IUPAC[2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate
SMILESCC(C)c1cccc(-c2c(C(C)C)ccc3ooc23)c1OC(=O)CC(C)(C)C
InChIInChI=1S/C24H30O4/c1-14(2)16-11-12-19-23(28-27-19)21(16)18-10-8-9-17(15(3)4)22(18)26-20(25)13-24(5,6)7/h8-12,14-15H,13H2,1-7H3
InChIKeyGHUNITYXXHYCFY-UHFFFAOYSA-N
MW382.50 g/mol
LogP7.28
Rot. Bonds5

About [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate

[2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate (PubChem CID 140980018) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate
PubChem CID140980018
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate
SMILESCC(C)c1cccc(-c2c(C(C)C)ccc3ooc23)c1OC(=O)CC(C)(C)C
InChIInChI=1S/C24H30O4/c1-14(2)16-11-12-19-23(28-27-19)21(16)18-10-8-9-17(15(3)4)22(18)26-20(25)13-24(5,6)7/h8-12,14-15H,13H2,1-7H3
InChIKeyGHUNITYXXHYCFY-UHFFFAOYSA-N
XLogP7.28
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate (CID 140980018) is [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate is CC(C)c1cccc(-c2c(C(C)C)ccc3ooc23)c1OC(=O)CC(C)(C)C.
What is the InChIKey of [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate?
The InChIKey is GHUNITYXXHYCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-14(2)16-11-12-19-23(28-27-19)21(16)18-10-8-9-17(15(3)4)22(18)26-20(25)13-24(5,6)7/h8-12,14-15H,13H2,1-7H3.
What are the key properties of [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate?
[2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate has a molecular weight of 382.50 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 140980018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).