(3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate

C16H22O4 — CID 87859435

IUPAC(3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
SMILESCCc1cc(OC(=O)O)c(O)c(C2CCCCC2)c1C
InChIInChI=1S/C16H22O4/c1-3-11-9-13(20-16(18)19)15(17)14(10(11)2)12-7-5-4-6-8-12/h9,12,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyOLQGSJFELNWRQG-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.37
Rot. Bonds3

About (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate

(3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate (PubChem CID 87859435) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
PubChem CID87859435
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
SMILESCCc1cc(OC(=O)O)c(O)c(C2CCCCC2)c1C
InChIInChI=1S/C16H22O4/c1-3-11-9-13(20-16(18)19)15(17)14(10(11)2)12-7-5-4-6-8-12/h9,12,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyOLQGSJFELNWRQG-UHFFFAOYSA-N
XLogP4.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate?
The IUPAC name of (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate (CID 87859435) is (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate.
What is the SMILES notation for (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate?
The canonical SMILES for (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate is CCc1cc(OC(=O)O)c(O)c(C2CCCCC2)c1C.
What is the InChIKey of (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate?
The InChIKey is OLQGSJFELNWRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-11-9-13(20-16(18)19)15(17)14(10(11)2)12-7-5-4-6-8-12/h9,12,17H,3-8H2,1-2H3,(H,18,19).
What are the key properties of (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate?
(3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate has a molecular weight of 278.35 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-5-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).