(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate

C16H24O4 — CID 150413034

IUPAC(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate
SMILESCCC(C)OCC(C)(c1ccccc1)C(C)OC(=O)O
InChIInChI=1S/C16H24O4/c1-5-12(2)19-11-16(4,13(3)20-15(17)18)14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3,(H,17,18)
InChIKeyHGEKTJMYYPBCAR-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.84
Rot. Bonds7

About (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate

(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate (PubChem CID 150413034) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate
PubChem CID150413034
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate
SMILESCCC(C)OCC(C)(c1ccccc1)C(C)OC(=O)O
InChIInChI=1S/C16H24O4/c1-5-12(2)19-11-16(4,13(3)20-15(17)18)14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3,(H,17,18)
InChIKeyHGEKTJMYYPBCAR-UHFFFAOYSA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-butan-2-yloxy-2-phenylbutan-2-yl) hydrogen carbonate
CID 90300409
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate
CID 151200782
3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid
CID 70528205
2-amino-3-pentan-2-yloxy-2-phenylpropanoic acid
CID 102983991
2-phenyl-1-(1-phenylpropan-2-yloxy)propan-2-ol
CID 67382362
2,2-di(butan-2-yloxy)-1,2-diphenylethanone
CID 19035365
(3-ethoxy-2-phenylpentan-2-yl) hydrogen carbonate
CID 90300567
1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
2-amino-3-pentan-2-yloxy-2-phenylpropanamide
CID 102984296
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
propan-2-yl 2,2-dimethyl-3-trityloxypropanoate
CID 135147480

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The IUPAC name of (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate (CID 150413034) is (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The canonical SMILES for (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate is CCC(C)OCC(C)(c1ccccc1)C(C)OC(=O)O.
What is the InChIKey of (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The InChIKey is HGEKTJMYYPBCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-12(2)19-11-16(4,13(3)20-15(17)18)14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3,(H,17,18).
What are the key properties of (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
(4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate has a molecular weight of 280.36 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yloxy-3-methyl-3-phenylbutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 150413034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).