(4-methylphenyl) hydrogen carbonate

C8H8O3 — CID 19016637

IUPAC(4-methylphenyl) hydrogen carbonate
SMILESCc1ccc(OC(=O)O)cc1
InChIInChI=1S/C8H8O3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyNQJCGWSRIVAROT-UHFFFAOYSA-N
MW152.15 g/mol
LogP2.05
Rot. Bonds1

About (4-methylphenyl) hydrogen carbonate

(4-methylphenyl) hydrogen carbonate (PubChem CID 19016637) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (4-methylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-methylphenyl) hydrogen carbonate
PubChem CID19016637
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(4-methylphenyl) hydrogen carbonate
SMILESCc1ccc(OC(=O)O)cc1
InChIInChI=1S/C8H8O3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyNQJCGWSRIVAROT-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 52.05
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

(4-methylphenyl) acetate;zinc
CID 159589232
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
bis(4-methylphenyl) carbonate;ethane
CID 145416039
hydroxy (4-methylphenyl) carbonate
CID 142152558
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669
(4-methylphenyl) methylsulfanylformate
CID 14404355
bis(4-methylphenyl) butanedioate
CID 14740597
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) hydrogen carbonate?
The IUPAC name of (4-methylphenyl) hydrogen carbonate (CID 19016637) is (4-methylphenyl) hydrogen carbonate.
What is the SMILES notation for (4-methylphenyl) hydrogen carbonate?
The canonical SMILES for (4-methylphenyl) hydrogen carbonate is Cc1ccc(OC(=O)O)cc1.
What is the InChIKey of (4-methylphenyl) hydrogen carbonate?
The InChIKey is NQJCGWSRIVAROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H,9,10).
What are the key properties of (4-methylphenyl) hydrogen carbonate?
(4-methylphenyl) hydrogen carbonate has a molecular weight of 152.15 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) hydrogen carbonate is sourced from PubChem (CID 19016637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).