[2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate

C21H34O4 — CID 129085476

IUPAC[2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1c(C(C)(C)OC)cc(C)cc1C(C)(C)OC
InChIInChI=1S/C21H34O4/c1-11-19(3,4)18(22)25-17-15(20(5,6)23-9)12-14(2)13-16(17)21(7,8)24-10/h12-13H,11H2,1-10H3
InChIKeyJTOUIOXNVUZQHV-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.10
Rot. Bonds7

About [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate

[2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate (PubChem CID 129085476) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate
PubChem CID129085476
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name[2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1c(C(C)(C)OC)cc(C)cc1C(C)(C)OC
InChIInChI=1S/C21H34O4/c1-11-19(3,4)18(22)25-17-15(20(5,6)23-9)12-14(2)13-16(17)21(7,8)24-10/h12-13H,11H2,1-10H3
InChIKeyJTOUIOXNVUZQHV-UHFFFAOYSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.10
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 [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate?
The IUPAC name of [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate (CID 129085476) is [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1c(C(C)(C)OC)cc(C)cc1C(C)(C)OC.
What is the InChIKey of [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate?
The InChIKey is JTOUIOXNVUZQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-11-19(3,4)18(22)25-17-15(20(5,6)23-9)12-14(2)13-16(17)21(7,8)24-10/h12-13H,11H2,1-10H3.
What are the key properties of [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate?
[2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate has a molecular weight of 350.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 129085476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).