2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate

C19H38O2 — CID 59862030

IUPAC2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC(C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H38O2/c1-15(2,3)13-19(12,17(7,8)9)14(20)21-18(10,11)16(4,5)6/h13H2,1-12H3
InChIKeyHCNRWSSNPRMRGV-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.84
Rot. Bonds3

About 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate

2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 59862030) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID59862030
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC(C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H38O2/c1-15(2,3)13-19(12,17(7,8)9)14(20)21-18(10,11)16(4,5)6/h13H2,1-12H3
InChIKeyHCNRWSSNPRMRGV-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 59862030) is 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OC(C)(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is HCNRWSSNPRMRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-15(2,3)13-19(12,17(7,8)9)14(20)21-18(10,11)16(4,5)6/h13H2,1-12H3.
What are the key properties of 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 298.51 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 59862030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).