[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate

C17H18O3 — CID 18407704

IUPAC[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate
SMILESCc1cccc(OC(=O)O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C17H18O3/c1-12-8-7-11-14(20-16(18)19)15(12)17(2,3)13-9-5-4-6-10-13/h4-11H,1-3H3,(H,18,19)
InChIKeyQLNRFHSYAZJNQN-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.38
Rot. Bonds3

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

[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate (PubChem CID 18407704) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate
PubChem CID18407704
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate
SMILESCc1cccc(OC(=O)O)c1C(C)(C)c1ccccc1
InChIInChI=1S/C17H18O3/c1-12-8-7-11-14(20-16(18)19)15(12)17(2,3)13-9-5-4-6-10-13/h4-11H,1-3H3,(H,18,19)
InChIKeyQLNRFHSYAZJNQN-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
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-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate
CID 150763593
[2,3-bis(2-phenylpropan-2-yl)phenyl] 2-hydroxyacetate
CID 174387822
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
(2-ethyl-3-methylphenyl) hydrogen carbonate
CID 57357768
[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate
CID 151172342
[3-methyl-2-(2-phenylethyl)phenyl] hydrogen carbonate
CID 168918761
(2-tert-butylperoxyphenyl) hydrogen carbonate
CID 23046612
[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate
CID 89456061
2-carboxyoxybenzenesulfonic acid
CID 18950115
(2-phenyl-3-tritylphenyl) hydrogen carbonate
CID 66925239
bis[2-[4-(2-phenylpropan-2-yl)phenyl]phenyl] carbonate
CID 66629129
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate?
The IUPAC name of [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate (CID 18407704) is [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate.
What is the SMILES notation for [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate?
The canonical SMILES for [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate is Cc1cccc(OC(=O)O)c1C(C)(C)c1ccccc1.
What is the InChIKey of [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate?
The InChIKey is QLNRFHSYAZJNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-8-7-11-14(20-16(18)19)15(12)17(2,3)13-9-5-4-6-10-13/h4-11H,1-3H3,(H,18,19).
What are the key properties of [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate?
[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate has a molecular weight of 270.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate is sourced from PubChem (CID 18407704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).