[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate

C9H16O3 — CID 67795036

IUPAC[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
SMILESC[C@@H]1CC(OC(=O)O)C[C@H](C)C1
InChIInChI=1S/C9H16O3/c1-6-3-7(2)5-8(4-6)12-9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8?
InChIKeyRVAVGHSSSFTWJD-DHBOJHSNSA-N
MW172.22 g/mol
LogP2.51
Rot. Bonds1

About [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate

[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate (PubChem CID 67795036) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
PubChem CID67795036
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
SMILESC[C@@H]1CC(OC(=O)O)C[C@H](C)C1
InChIInChI=1S/C9H16O3/c1-6-3-7(2)5-8(4-6)12-9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8?
InChIKeyRVAVGHSSSFTWJD-DHBOJHSNSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate?
The IUPAC name of [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate (CID 67795036) is [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate.
What is the SMILES notation for [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate?
The canonical SMILES for [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate is C[C@@H]1CC(OC(=O)O)C[C@H](C)C1.
What is the InChIKey of [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate?
The InChIKey is RVAVGHSSSFTWJD-DHBOJHSNSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-3-7(2)5-8(4-6)12-9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8?.
What are the key properties of [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate?
[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate is sourced from PubChem (CID 67795036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).