[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate

C18H20O3 — CID 19379220

IUPAC[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate
SMILESCCCC(c1ccccc1C)c1ccccc1OC(=O)O
InChIInChI=1S/C18H20O3/c1-3-8-15(14-10-5-4-9-13(14)2)16-11-6-7-12-17(16)21-18(19)20/h4-7,9-12,15H,3,8H2,1-2H3,(H,19,20)
InChIKeyCMNYZXXBTDKZEB-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.98
Rot. Bonds5

About [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate

[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate (PubChem CID 19379220) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate
PubChem CID19379220
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate
SMILESCCCC(c1ccccc1C)c1ccccc1OC(=O)O
InChIInChI=1S/C18H20O3/c1-3-8-15(14-10-5-4-9-13(14)2)16-11-6-7-12-17(16)21-18(19)20/h4-7,9-12,15H,3,8H2,1-2H3,(H,19,20)
InChIKeyCMNYZXXBTDKZEB-UHFFFAOYSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.98
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
(2-methylphenyl) 2-methylpentanoate
CID 68905872
3-methyl-2-(2-methylphenyl)hexanoic acid
CID 56997006
[2-[3-[(2-methylpropan-2-yl)oxy]-1-phenylpropyl]phenyl] hydrogen carbonate
CID 150186373
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
1-methyl-10-pentan-2-ylcyclodeca-1,3,5,7,9-pentaene
CID 123216377
[2-(1-methoxy-2-phenylethyl)phenyl] hydrogen carbonate
CID 90300524
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
2-(1-phenylbutyl)benzenecarboperoxoic acid
CID 175075603

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate (CID 19379220) is [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate is CCCC(c1ccccc1C)c1ccccc1OC(=O)O.
What is the InChIKey of [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate?
The InChIKey is CMNYZXXBTDKZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-8-15(14-10-5-4-9-13(14)2)16-11-6-7-12-17(16)21-18(19)20/h4-7,9-12,15H,3,8H2,1-2H3,(H,19,20).
What are the key properties of [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate?
[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate has a molecular weight of 284.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 19379220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).