(4,4-dimethylcyclohexyl) hydrogen carbonate

C9H16O3 — CID 21283480

IUPAC(4,4-dimethylcyclohexyl) hydrogen carbonate
SMILESCC1(C)CCC(OC(=O)O)CC1
InChIInChI=1S/C9H16O3/c1-9(2)5-3-7(4-6-9)12-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyHSMDNTDCXRNHSI-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.65
Rot. Bonds1

About (4,4-dimethylcyclohexyl) hydrogen carbonate

(4,4-dimethylcyclohexyl) hydrogen carbonate (PubChem CID 21283480) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) hydrogen carbonate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) hydrogen carbonate
PubChem CID21283480
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4,4-dimethylcyclohexyl) hydrogen carbonate
SMILESCC1(C)CCC(OC(=O)O)CC1
InChIInChI=1S/C9H16O3/c1-9(2)5-3-7(4-6-9)12-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyHSMDNTDCXRNHSI-UHFFFAOYSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4,4-dimethylcyclohexyl) 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 (4,4-dimethylcyclohexyl) hydrogen carbonate?
The IUPAC name of (4,4-dimethylcyclohexyl) hydrogen carbonate (CID 21283480) is (4,4-dimethylcyclohexyl) hydrogen carbonate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) hydrogen carbonate?
The canonical SMILES for (4,4-dimethylcyclohexyl) hydrogen carbonate is CC1(C)CCC(OC(=O)O)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) hydrogen carbonate?
The InChIKey is HSMDNTDCXRNHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2)5-3-7(4-6-9)12-8(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of (4,4-dimethylcyclohexyl) hydrogen carbonate?
(4,4-dimethylcyclohexyl) hydrogen carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) hydrogen carbonate is sourced from PubChem (CID 21283480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).