2,4,4-trimethylpentan-2-yl 4-methoxybenzoate

C16H24O3 — CID 139665811

IUPAC2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C16H24O3/c1-15(2,3)11-16(4,5)19-14(17)12-7-9-13(18-6)10-8-12/h7-10H,11H2,1-6H3
InChIKeyQLECPBJWWGFJIH-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.07
Rot. Bonds4

About 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate

2,4,4-trimethylpentan-2-yl 4-methoxybenzoate (PubChem CID 139665811) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
PubChem CID139665811
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C16H24O3/c1-15(2,3)11-16(4,5)19-14(17)12-7-9-13(18-6)10-8-12/h7-10H,11H2,1-6H3
InChIKeyQLECPBJWWGFJIH-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate (CID 139665811) is 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate is COc1ccc(C(=O)OC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate?
The InChIKey is QLECPBJWWGFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-15(2,3)11-16(4,5)19-14(17)12-7-9-13(18-6)10-8-12/h7-10H,11H2,1-6H3.
What are the key properties of 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate?
2,4,4-trimethylpentan-2-yl 4-methoxybenzoate has a molecular weight of 264.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl 4-methoxybenzoate is sourced from PubChem (CID 139665811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).