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

C16H24O4 — CID 90300527

IUPAC(3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate
SMILESCCCCOC(C)(c1ccccc1)C(C)(C)OC(=O)O
InChIInChI=1S/C16H24O4/c1-5-6-12-19-16(4,13-10-8-7-9-11-13)15(2,3)20-14(17)18/h7-11H,5-6,12H2,1-4H3,(H,17,18)
InChIKeyAOKDDXXEPDOFNO-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.19
Rot. Bonds7

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

(3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate (PubChem CID 90300527) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate
PubChem CID90300527
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate
SMILESCCCCOC(C)(c1ccccc1)C(C)(C)OC(=O)O
InChIInChI=1S/C16H24O4/c1-5-6-12-19-16(4,13-10-8-7-9-11-13)15(2,3)20-14(17)18/h7-11H,5-6,12H2,1-4H3,(H,17,18)
InChIKeyAOKDDXXEPDOFNO-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

alpha,alpha-Dimethylbenzyl isobutyrate
CID 11830590
1-Benzyloxy-1-(2-methoxyethoxy)ethane
CID 22235151
1,2-Ethanediol, 1-phenyl-, 1,2-diacetate
CID 95008
Benzenemethanol, alpha,alpha-dimethyl-, 1-acetate
CID 76963
2-Methyl-2-phenyl-1,3-dioxolane
CID 138006
1,3-Propanediol, 1-phenyl-, 1,3-diacetate
CID 97745
2,5-Dimethoxy-2,5-diphenyl-1,4-dioxane
CID 5059104
1,2-Propanediol, 3-benzyloxy-1,2-diacetyl-
CID 114563
4-Phenyl-1,3-dioxolan-2-one
CID 234226
1,2-Ethanediol, 1,1,2-triphenyl-, 2-acetate, (2S)-
CID 736048
4-[(Benzyloxy)methyl]-1,3-dioxolan-2-one
CID 4166832
Acetophenone diethyl ketal
CID 138187

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The IUPAC name of (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate (CID 90300527) is (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The canonical SMILES for (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate is CCCCOC(C)(c1ccccc1)C(C)(C)OC(=O)O.
What is the InChIKey of (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
The InChIKey is AOKDDXXEPDOFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-6-12-19-16(4,13-10-8-7-9-11-13)15(2,3)20-14(17)18/h7-11H,5-6,12H2,1-4H3,(H,17,18).
What are the key properties of (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate?
(3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate has a molecular weight of 280.36 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-2-methyl-3-phenylbutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 90300527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).