2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate

C14H20O3 — CID 67162008

IUPAC2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate
SMILESCC(C)(C)c1cccc(C(C)(C)OC(=O)O)c1
InChIInChI=1S/C14H20O3/c1-13(2,3)10-7-6-8-11(9-10)14(4,5)17-12(15)16/h6-9H,1-5H3,(H,15,16)
InChIKeyABTAQMXHPYLTAK-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.91
Rot. Bonds2

About 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate

2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate (PubChem CID 67162008) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate
PubChem CID67162008
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate
SMILESCC(C)(C)c1cccc(C(C)(C)OC(=O)O)c1
InChIInChI=1S/C14H20O3/c1-13(2,3)10-7-6-8-11(9-10)14(4,5)17-12(15)16/h6-9H,1-5H3,(H,15,16)
InChIKeyABTAQMXHPYLTAK-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

alumane;1,3-ditert-butylbenzene
CID 174392215
2-(3-tert-butylphenyl)-2,2-difluoroacetic acid
CID 105425731
magnesium;1,3-ditert-butylbenzene;dibromide
CID 174717429
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
benzoyl 3-tert-butylbenzoate
CID 174291385
6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate
CID 174857141
3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid
CID 151387758
2-phenylpropan-2-yl pyrimidine-2-carboxylate
CID 90711352
2-(3-tert-butylanilino)acetamide
CID 59090676
bis(3-tert-butylphenyl)methanediamine
CID 141292033
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
1,3-bis(2-tert-butylperoxypropan-2-yl)benzene
CID 161027852

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate?
The IUPAC name of 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate (CID 67162008) is 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate.
What is the SMILES notation for 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate?
The canonical SMILES for 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate is CC(C)(C)c1cccc(C(C)(C)OC(=O)O)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate?
The InChIKey is ABTAQMXHPYLTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)10-7-6-8-11(9-10)14(4,5)17-12(15)16/h6-9H,1-5H3,(H,15,16).
What are the key properties of 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate?
2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate has a molecular weight of 236.31 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate is sourced from PubChem (CID 67162008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).