[1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate

C14H26O5 — CID 23124820

IUPAC[1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
SMILESCC1CCC(C(C)C)C(CC(O)CO)(OC(=O)O)C1
InChIInChI=1S/C14H26O5/c1-9(2)12-5-4-10(3)6-14(12,19-13(17)18)7-11(16)8-15/h9-12,15-16H,4-8H2,1-3H3,(H,17,18)
InChIKeyLICDRAZNJNMJQO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.26
Rot. Bonds5

About [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate

[1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate (PubChem CID 23124820) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
PubChem CID23124820
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name[1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
SMILESCC1CCC(C(C)C)C(CC(O)CO)(OC(=O)O)C1
InChIInChI=1S/C14H26O5/c1-9(2)12-5-4-10(3)6-14(12,19-13(17)18)7-11(16)8-15/h9-12,15-16H,4-8H2,1-3H3,(H,17,18)
InChIKeyLICDRAZNJNMJQO-UHFFFAOYSA-N
XLogP2.26
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate?
The IUPAC name of [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate (CID 23124820) is [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate.
What is the SMILES notation for [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate?
The canonical SMILES for [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate is CC1CCC(C(C)C)C(CC(O)CO)(OC(=O)O)C1.
What is the InChIKey of [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate?
The InChIKey is LICDRAZNJNMJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-9(2)12-5-4-10(3)6-14(12,19-13(17)18)7-11(16)8-15/h9-12,15-16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate?
[1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate has a molecular weight of 274.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroxypropyl)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate is sourced from PubChem (CID 23124820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).