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

C13H26O2 — CID 23167511

IUPAC1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol
SMILESCC(C)C1C(C)CCCC1C(O)CCO
InChIInChI=1S/C13H26O2/c1-9(2)13-10(3)5-4-6-11(13)12(15)7-8-14/h9-15H,4-8H2,1-3H3
InChIKeyBMDJDWRUNNLWNV-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.44
Rot. Bonds4

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

1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol (PubChem CID 23167511) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol.

Molecular Properties

Compound Name1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol
PubChem CID23167511
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol
SMILESCC(C)C1C(C)CCCC1C(O)CCO
InChIInChI=1S/C13H26O2/c1-9(2)13-10(3)5-4-6-11(13)12(15)7-8-14/h9-15H,4-8H2,1-3H3
InChIKeyBMDJDWRUNNLWNV-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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Related Compounds

1-(2-methyl-5-propan-2-ylcyclohexyl)propane-1,3-diol
CID 175514226
(1S)-1-(2-methylcyclopentyl)butan-1-ol
CID 127004316
1-(2,6-dimethylcyclohexyl)butan-1-ol
CID 83051760
1-[(1R,2R)-2-methylcyclopentyl]pentan-1-ol
CID 102037625
3-(3-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 66733631
3-[(2,6-dimethylcyclohexyl)amino]-4-methylpentan-1-ol
CID 115724563
1-(2-methylcyclohexyl)ethane-1,2-diol
CID 57009721
1-ethyl-3-methyl-2-propan-2-ylcyclohexane
CID 20695087
1-(2-methylcyclopentyl)heptan-1-ol
CID 15118791
cis-(1S,2S)-1-methyl-2-propan-2-ylcyclopentane
CID 59954464
1-(2-methylcyclopentyl)hex-4-yn-1-ol
CID 107192887
2-cyclopentyl-1-(2-methylcyclopentyl)ethanol
CID 107192189

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol?
The IUPAC name of 1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol (CID 23167511) is 1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol.
What is the SMILES notation for 1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol?
The canonical SMILES for 1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol is CC(C)C1C(C)CCCC1C(O)CCO.
What is the InChIKey of 1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol?
The InChIKey is BMDJDWRUNNLWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-9(2)13-10(3)5-4-6-11(13)12(15)7-8-14/h9-15H,4-8H2,1-3H3.
What are the key properties of 1-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol?
1-(3-methyl-2-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-(3-methyl-2-propan-2-ylcyclohexyl)propane-1,3-diol is sourced from PubChem (CID 23167511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).