(3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate

C13H18O4 — CID 90300640

IUPAC(3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate
SMILESCOC(C)(c1ccccc1)C(C)(C)OC(=O)O
InChIInChI=1S/C13H18O4/c1-12(2,17-11(14)15)13(3,16-4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,15)
InChIKeyVGAZGWUJRAZXKG-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.02
Rot. Bonds4

About (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate

(3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate (PubChem CID 90300640) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate
PubChem CID90300640
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate
SMILESCOC(C)(c1ccccc1)C(C)(C)OC(=O)O
InChIInChI=1S/C13H18O4/c1-12(2,17-11(14)15)13(3,16-4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,15)
InChIKeyVGAZGWUJRAZXKG-UHFFFAOYSA-N
XLogP3.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate
CID 90300527
[3-(2-ethoxyethoxy)-2-methyl-3-phenylbutan-2-yl] hydrogen carbonate
CID 90300637
3-methoxy-2,3-diphenylbutan-2-ol
CID 3395875
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
(1S)-1-methoxy-1-phenylethanol
CID 141414609
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
1,1-diphenylethyl carbamate
CID 20976713
2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate
CID 67162008
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
2-methoxy-2-phenylpropanehydrazide
CID 138489021
3,3-difluoro-2-methoxy-2-phenylpropanoyl fluoride
CID 142787315

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The IUPAC name of (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate (CID 90300640) is (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The canonical SMILES for (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate is COC(C)(c1ccccc1)C(C)(C)OC(=O)O.
What is the InChIKey of (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The InChIKey is VGAZGWUJRAZXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-12(2,17-11(14)15)13(3,16-4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,14,15).
What are the key properties of (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
(3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate has a molecular weight of 238.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 90300640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).