(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate

C15H22O4 — CID 151200782

IUPAC(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate
SMILESCCC(C)OC(CC)C(OC(=O)O)c1ccccc1
InChIInChI=1S/C15H22O4/c1-4-11(3)18-13(5-2)14(19-15(16)17)12-9-7-6-8-10-12/h6-11,13-14H,4-5H2,1-3H3,(H,16,17)
InChIKeyNIGRAJPPZNRJKZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.02
Rot. Bonds7

About (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate

(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate (PubChem CID 151200782) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate
PubChem CID151200782
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate
SMILESCCC(C)OC(CC)C(OC(=O)O)c1ccccc1
InChIInChI=1S/C15H22O4/c1-4-11(3)18-13(5-2)14(19-15(16)17)12-9-7-6-8-10-12/h6-11,13-14H,4-5H2,1-3H3,(H,16,17)
InChIKeyNIGRAJPPZNRJKZ-UHFFFAOYSA-N
XLogP4.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate?
The IUPAC name of (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate (CID 151200782) is (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate.
What is the SMILES notation for (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate?
The canonical SMILES for (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate is CCC(C)OC(CC)C(OC(=O)O)c1ccccc1.
What is the InChIKey of (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate?
The InChIKey is NIGRAJPPZNRJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-11(3)18-13(5-2)14(19-15(16)17)12-9-7-6-8-10-12/h6-11,13-14H,4-5H2,1-3H3,(H,16,17).
What are the key properties of (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate?
(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate has a molecular weight of 266.34 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate is sourced from PubChem (CID 151200782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).