(2,4-ditert-butylphenoxy)methyl hydrogen carbonate

C16H24O4 — CID 145055436

IUPAC(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
SMILESCC(C)(C)c1ccc(OCOC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H24O4/c1-15(2,3)11-7-8-13(19-10-20-14(17)18)12(9-11)16(4,5)6/h7-9H,10H2,1-6H3,(H,17,18)
InChIKeyPZAUSNYAOJUOOP-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.31
Rot. Bonds3

About (2,4-ditert-butylphenoxy)methyl hydrogen carbonate

(2,4-ditert-butylphenoxy)methyl hydrogen carbonate (PubChem CID 145055436) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2,4-ditert-butylphenoxy)methyl hydrogen carbonate.

Molecular Properties

Compound Name(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
PubChem CID145055436
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
SMILESCC(C)(C)c1ccc(OCOC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H24O4/c1-15(2,3)11-7-8-13(19-10-20-14(17)18)12(9-11)16(4,5)6/h7-9H,10H2,1-6H3,(H,17,18)
InChIKeyPZAUSNYAOJUOOP-UHFFFAOYSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
CID 17233420
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
2,4-ditert-butyl-1-prop-2-ynoxybenzene
CID 50886344
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
2-(2,4-ditert-butylphenyl)acetamide
CID 134462410
2-(2,4-ditert-butylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78821540
(2,4-ditert-butylphenoxy)-methylphosphane
CID 23594675
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
2-(2,4-ditert-butylphenoxy)-N-[2-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 17357144
(2,4-ditert-butylphenyl) ethanesulfonate
CID 86639499

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenoxy)methyl hydrogen carbonate?
The IUPAC name of (2,4-ditert-butylphenoxy)methyl hydrogen carbonate (CID 145055436) is (2,4-ditert-butylphenoxy)methyl hydrogen carbonate.
What is the SMILES notation for (2,4-ditert-butylphenoxy)methyl hydrogen carbonate?
The canonical SMILES for (2,4-ditert-butylphenoxy)methyl hydrogen carbonate is CC(C)(C)c1ccc(OCOC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenoxy)methyl hydrogen carbonate?
The InChIKey is PZAUSNYAOJUOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-15(2,3)11-7-8-13(19-10-20-14(17)18)12(9-11)16(4,5)6/h7-9H,10H2,1-6H3,(H,17,18).
What are the key properties of (2,4-ditert-butylphenoxy)methyl hydrogen carbonate?
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate has a molecular weight of 280.36 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenoxy)methyl hydrogen carbonate is sourced from PubChem (CID 145055436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).