2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol

C13H26O2 — CID 103449271

IUPAC2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol
SMILESCCC(O)(CC)C(O)C1CCCC(C)C1
InChIInChI=1S/C13H26O2/c1-4-13(15,5-2)12(14)11-8-6-7-10(3)9-11/h10-12,14-15H,4-9H2,1-3H3
InChIKeyFIAJDXKTGAKYSP-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.72
Rot. Bonds4

About 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol

2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol (PubChem CID 103449271) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol.

Molecular Properties

Compound Name2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol
PubChem CID103449271
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol
SMILESCCC(O)(CC)C(O)C1CCCC(C)C1
InChIInChI=1S/C13H26O2/c1-4-13(15,5-2)12(14)11-8-6-7-10(3)9-11/h10-12,14-15H,4-9H2,1-3H3
InChIKeyFIAJDXKTGAKYSP-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(3-methylcyclohexyl)butan-1-ol
CID 115808372
2-methyl-1-(3-methylcyclohexyl)-2-piperidin-1-ylbutan-1-ol
CID 79064908
1-(3-methylcyclohexyl)butane-1,2-diol
CID 103454489
2-(3-methylcyclohexyl)pentan-3-ol
CID 79436238
2-methyl-1-(3-methylcyclohexyl)-2-methylsulfonylpropan-1-ol
CID 115808259
2-ethyl-1-(oxan-4-yl)butane-1,2-diol
CID 103449502
2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
CID 168973944
2-methyl-1-(3-methylcyclohexyl)-2-piperidin-1-ylpropan-1-ol
CID 79045834
(1-ethylcyclopentyl)-(3-methylcyclohexyl)methanol
CID 115808264
1-(1-bromopropyl)-3-methylcyclohexane
CID 79308612
(3-methylcyclohexyl)-(2-methylcyclopropyl)methanol
CID 65422554
4-methyl-1-[(3R)-3-methylcyclohexyl]pentan-1-ol
CID 142020091

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol?
The IUPAC name of 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol (CID 103449271) is 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol.
What is the SMILES notation for 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol?
The canonical SMILES for 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol is CCC(O)(CC)C(O)C1CCCC(C)C1.
What is the InChIKey of 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol?
The InChIKey is FIAJDXKTGAKYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-13(15,5-2)12(14)11-8-6-7-10(3)9-11/h10-12,14-15H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol?
2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol has a molecular weight of 214.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol is sourced from PubChem (CID 103449271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).