[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate

C16H16O3 — CID 168918761

IUPAC[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate
SMILESCc1cccc(OC(=O)O)c1CCc1ccccc1
InChIInChI=1S/C16H16O3/c1-12-6-5-9-15(19-16(17)18)14(12)11-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyYJSLBLVGPHDVIA-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.84
Rot. Bonds4

About [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate

[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate (PubChem CID 168918761) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate
PubChem CID168918761
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate
SMILESCc1cccc(OC(=O)O)c1CCc1ccccc1
InChIInChI=1S/C16H16O3/c1-12-6-5-9-15(19-16(17)18)14(12)11-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyYJSLBLVGPHDVIA-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.84
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-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
1-methyl-3-(2-methylphenyl)-2-(2-phenylethyl)benzene
CID 173430520
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
CID 67180798
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888
3-methoxy-2-(2-phenylethyl)phenol
CID 44887037
[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate
CID 18407704
(2,3-dimethylphenyl) 7-phenylheptyl carbonate
CID 67251149

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate?
The IUPAC name of [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate (CID 168918761) is [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate?
The canonical SMILES for [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate is Cc1cccc(OC(=O)O)c1CCc1ccccc1.
What is the InChIKey of [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate?
The InChIKey is YJSLBLVGPHDVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-12-6-5-9-15(19-16(17)18)14(12)11-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate?
[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate has a molecular weight of 256.30 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 168918761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).