[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate

C15H20O3 — CID 118899055

IUPAC[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
SMILESCC(C)c1cccc(C(C)C2CC2)c1OC(=O)O
InChIInChI=1S/C15H20O3/c1-9(2)12-5-4-6-13(10(3)11-7-8-11)14(12)18-15(16)17/h4-6,9-11H,7-8H2,1-3H3,(H,16,17)
InChIKeyHYWKCXWHZQRYNU-UHFFFAOYSA-N
MW248.32 g/mol
LogP4.38
Rot. Bonds4

About [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate

[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate (PubChem CID 118899055) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
PubChem CID118899055
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
SMILESCC(C)c1cccc(C(C)C2CC2)c1OC(=O)O
InChIInChI=1S/C15H20O3/c1-9(2)12-5-4-6-13(10(3)11-7-8-11)14(12)18-15(16)17/h4-6,9-11H,7-8H2,1-3H3,(H,16,17)
InChIKeyHYWKCXWHZQRYNU-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] N-propan-2-ylcarbamate
CID 118909693
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] N-(2-phenylethyl)carbamate
CID 174786679
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
CID 174823269
methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate
CID 175048002
1-[(1R)-1-cyclobutylethyl]-2-ethoxy-3-propan-2-ylbenzene
CID 118951939
(2S)-3-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 160879806
2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172758080
(2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 118936681
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate
CID 118899037
[2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate
CID 167229379
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 118899026
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate
CID 123808598

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate?
The IUPAC name of [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate (CID 118899055) is [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate.
What is the SMILES notation for [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate?
The canonical SMILES for [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate is CC(C)c1cccc(C(C)C2CC2)c1OC(=O)O.
What is the InChIKey of [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate?
The InChIKey is HYWKCXWHZQRYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)12-5-4-6-13(10(3)11-7-8-11)14(12)18-15(16)17/h4-6,9-11H,7-8H2,1-3H3,(H,16,17).
What are the key properties of [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate?
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate has a molecular weight of 248.32 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate is sourced from PubChem (CID 118899055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).