[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate

C29H42O3 — CID 88985536

IUPAC[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate
SMILESCCC(C)(C)Oc1c(C)cc(C(C)(CC(C)C)c2cc(C)c(OC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C29H42O3/c1-12-28(9,10)32-27-21(6)15-25(16-22(27)7)29(11,17-18(2)3)24-13-19(4)26(20(5)14-24)31-23(8)30/h13-16,18H,12,17H2,1-11H3
InChIKeyIMNBLZDQXUUZGU-UHFFFAOYSA-N
MW438.65 g/mol
LogP7.77
Rot. Bonds8

About [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate

[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate (PubChem CID 88985536) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate
PubChem CID88985536
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate
SMILESCCC(C)(C)Oc1c(C)cc(C(C)(CC(C)C)c2cc(C)c(OC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C29H42O3/c1-12-28(9,10)32-27-21(6)15-25(16-22(27)7)29(11,17-18(2)3)24-13-19(4)26(20(5)14-24)31-23(8)30/h13-16,18H,12,17H2,1-11H3
InChIKeyIMNBLZDQXUUZGU-UHFFFAOYSA-N
XLogP7.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate (CID 88985536) is [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate is CCC(C)(C)Oc1c(C)cc(C(C)(CC(C)C)c2cc(C)c(OC(C)=O)c(C)c2)cc1C.
What is the InChIKey of [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate?
The InChIKey is IMNBLZDQXUUZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-12-28(9,10)32-27-21(6)15-25(16-22(27)7)29(11,17-18(2)3)24-13-19(4)26(20(5)14-24)31-23(8)30/h13-16,18H,12,17H2,1-11H3.
What are the key properties of [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate?
[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate has a molecular weight of 438.65 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 88985536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).