(3,5-ditert-butylphenyl)methyl hydrogen carbonate

C16H24O3 — CID 67161343

IUPAC(3,5-ditert-butylphenyl)methyl hydrogen carbonate
SMILESCC(C)(C)c1cc(COC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C16H24O3/c1-15(2,3)12-7-11(10-19-14(17)18)8-13(9-12)16(4,5)6/h7-9H,10H2,1-6H3,(H,17,18)
InChIKeyGFMSHORWJTYYGY-UHFFFAOYSA-N
MW264.36 g/mol
LogP4.48
Rot. Bonds2

About (3,5-ditert-butylphenyl)methyl hydrogen carbonate

(3,5-ditert-butylphenyl)methyl hydrogen carbonate (PubChem CID 67161343) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)methyl hydrogen carbonate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)methyl hydrogen carbonate
PubChem CID67161343
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3,5-ditert-butylphenyl)methyl hydrogen carbonate
SMILESCC(C)(C)c1cc(COC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C16H24O3/c1-15(2,3)12-7-11(10-19-14(17)18)8-13(9-12)16(4,5)6/h7-9H,10H2,1-6H3,(H,17,18)
InChIKeyGFMSHORWJTYYGY-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate
CID 150332796
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
(3-bromo-5-tert-butylphenyl)methyl acetate
CID 129277284
3-(3,5-ditert-butylphenyl)propanamide
CID 58456414
1-tert-butyl-3,5-bis(methoxymethyl)benzene
CID 123490967
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
(3-tert-butylphenyl)methyl carbonochloridate
CID 174300484
CID 174906307
CID 174906307
(4-hydroxyphenyl)methyl hydrogen carbonate
CID 19956654
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)methyl hydrogen carbonate?
The IUPAC name of (3,5-ditert-butylphenyl)methyl hydrogen carbonate (CID 67161343) is (3,5-ditert-butylphenyl)methyl hydrogen carbonate.
What is the SMILES notation for (3,5-ditert-butylphenyl)methyl hydrogen carbonate?
The canonical SMILES for (3,5-ditert-butylphenyl)methyl hydrogen carbonate is CC(C)(C)c1cc(COC(=O)O)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)methyl hydrogen carbonate?
The InChIKey is GFMSHORWJTYYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-15(2,3)12-7-11(10-19-14(17)18)8-13(9-12)16(4,5)6/h7-9H,10H2,1-6H3,(H,17,18).
What are the key properties of (3,5-ditert-butylphenyl)methyl hydrogen carbonate?
(3,5-ditert-butylphenyl)methyl hydrogen carbonate has a molecular weight of 264.36 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)methyl hydrogen carbonate is sourced from PubChem (CID 67161343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).