butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate

C16H32O2 — CID 89468472

IUPACbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-10-12(2)18-13(17)16(9,15(6,7)8)11-14(3,4)5/h12H,10-11H2,1-9H3
InChIKeyBRZYZSFYYARXIB-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.82
Rot. Bonds4

About butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate

butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 89468472) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Namebutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID89468472
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namebutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-10-12(2)18-13(17)16(9,15(6,7)8)11-14(3,4)5/h12H,10-11H2,1-9H3
InChIKeyBRZYZSFYYARXIB-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 89468472) is butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate is CCC(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is BRZYZSFYYARXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-10-12(2)18-13(17)16(9,15(6,7)8)11-14(3,4)5/h12H,10-11H2,1-9H3.
What are the key properties of butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 256.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 89468472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).