1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol

C10H20O3 — CID 539044

IUPAC1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol
SMILESCC(C)C1CCC(C)(O)C(O)C1O
InChIInChI=1S/C10H20O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-9,11-13H,4-5H2,1-3H3
InChIKeyNVGQNYUHEDOFOJ-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.53
Rot. Bonds1

About 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol

1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol (PubChem CID 539044) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol
PubChem CID539044
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol
SMILESCC(C)C1CCC(C)(O)C(O)C1O
InChIInChI=1S/C10H20O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-9,11-13H,4-5H2,1-3H3
InChIKeyNVGQNYUHEDOFOJ-UHFFFAOYSA-N
XLogP0.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol?
The IUPAC name of 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol (CID 539044) is 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol.
What is the SMILES notation for 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol?
The canonical SMILES for 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol is CC(C)C1CCC(C)(O)C(O)C1O.
What is the InChIKey of 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol?
The InChIKey is NVGQNYUHEDOFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-9,11-13H,4-5H2,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol?
1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol has a molecular weight of 188.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol is sourced from PubChem (CID 539044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).