1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol

C13H26O2 — CID 175514226

IUPAC1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol
SMILESCC(C)C1CCC(C)C(C(O)CCO)C1
InChIInChI=1S/C13H26O2/c1-9(2)11-5-4-10(3)12(8-11)13(15)6-7-14/h9-15H,4-8H2,1-3H3
InChIKeyBCWLKMJOYFKKIA-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.44
Rot. Bonds4

About 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol

1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol (PubChem CID 175514226) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol.

Molecular Properties

Compound Name1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol
PubChem CID175514226
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol
SMILESCC(C)C1CCC(C)C(C(O)CCO)C1
InChIInChI=1S/C13H26O2/c1-9(2)11-5-4-10(3)12(8-11)13(15)6-7-14/h9-15H,4-8H2,1-3H3
InChIKeyBCWLKMJOYFKKIA-UHFFFAOYSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol?
The IUPAC name of 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol (CID 175514226) is 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol.
What is the SMILES notation for 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol?
The canonical SMILES for 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol is CC(C)C1CCC(C)C(C(O)CCO)C1.
What is the InChIKey of 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol?
The InChIKey is BCWLKMJOYFKKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-9(2)11-5-4-10(3)12(8-11)13(15)6-7-14/h9-15H,4-8H2,1-3H3.
What are the key properties of 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol?
1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol has a molecular weight of 214.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol is sourced from PubChem (CID 175514226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).