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

C10H20O2 — CID 524005

IUPAC1-methyl-4-propan-2-ylcyclohexane-1,3-diol
SMILESCC(C)C1CCC(C)(O)CC1O
InChIInChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3
InChIKeyIIZCEIWXLSJQFP-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.55
Rot. Bonds1

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

1-methyl-4-propan-2-ylcyclohexane-1,3-diol (PubChem CID 524005) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylcyclohexane-1,3-diol.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylcyclohexane-1,3-diol
PubChem CID524005
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name1-methyl-4-propan-2-ylcyclohexane-1,3-diol
SMILESCC(C)C1CCC(C)(O)CC1O
InChIInChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3
InChIKeyIIZCEIWXLSJQFP-UHFFFAOYSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylcyclohexane-1,3-diol?
The IUPAC name of 1-methyl-4-propan-2-ylcyclohexane-1,3-diol (CID 524005) is 1-methyl-4-propan-2-ylcyclohexane-1,3-diol.
What is the SMILES notation for 1-methyl-4-propan-2-ylcyclohexane-1,3-diol?
The canonical SMILES for 1-methyl-4-propan-2-ylcyclohexane-1,3-diol is CC(C)C1CCC(C)(O)CC1O.
What is the InChIKey of 1-methyl-4-propan-2-ylcyclohexane-1,3-diol?
The InChIKey is IIZCEIWXLSJQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylcyclohexane-1,3-diol?
1-methyl-4-propan-2-ylcyclohexane-1,3-diol has a molecular weight of 172.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylcyclohexane-1,3-diol is sourced from PubChem (CID 524005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).