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

C11H22O2 — CID 103454489

IUPAC1-(3-methylcyclohexyl)butane-1,2-diol
SMILESCCC(O)C(O)C1CCCC(C)C1
InChIInChI=1S/C11H22O2/c1-3-10(12)11(13)9-6-4-5-8(2)7-9/h8-13H,3-7H2,1-2H3
InChIKeyUPUMMSOXNUUWHM-UHFFFAOYSA-N
MW186.29 g/mol
LogP1.94
Rot. Bonds3

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

1-(3-methylcyclohexyl)butane-1,2-diol (PubChem CID 103454489) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 1-(3-methylcyclohexyl)butane-1,2-diol.

Molecular Properties

Compound Name1-(3-methylcyclohexyl)butane-1,2-diol
PubChem CID103454489
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name1-(3-methylcyclohexyl)butane-1,2-diol
SMILESCCC(O)C(O)C1CCCC(C)C1
InChIInChI=1S/C11H22O2/c1-3-10(12)11(13)9-6-4-5-8(2)7-9/h8-13H,3-7H2,1-2H3
InChIKeyUPUMMSOXNUUWHM-UHFFFAOYSA-N
XLogP1.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylcyclohexyl)pentan-3-ol
CID 79436238
2,2-dimethyl-1-(3-methylcyclohexyl)butan-1-ol
CID 115808372
1-(1-bromopropyl)-3-methylcyclohexane
CID 79308612
2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
CID 168973944
2-ethyl-1-(3-methylcyclohexyl)butane-1,2-diol
CID 103449271
ethyl 2-fluoro-3-hydroxy-3-(3-methylcyclohexyl)propanoate
CID 79366383
1-hexan-3-yl-3-methylcyclohexane
CID 143887329
(1-ethylcyclopentyl)-(3-methylcyclohexyl)methanol
CID 115808264
4-methyl-6-(3-methylcyclononyl)nonan-3-ol
CID 123945349
(3-methylcyclohexyl)-(2-methylcyclopropyl)methanol
CID 65422554
[cyclobutyl-(3-methylcyclohexyl)methyl]hydrazine
CID 105210413
4-methyl-1-[(3R)-3-methylcyclohexyl]pentan-1-ol
CID 142020091

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohexyl)butane-1,2-diol?
The IUPAC name of 1-(3-methylcyclohexyl)butane-1,2-diol (CID 103454489) is 1-(3-methylcyclohexyl)butane-1,2-diol.
What is the SMILES notation for 1-(3-methylcyclohexyl)butane-1,2-diol?
The canonical SMILES for 1-(3-methylcyclohexyl)butane-1,2-diol is CCC(O)C(O)C1CCCC(C)C1.
What is the InChIKey of 1-(3-methylcyclohexyl)butane-1,2-diol?
The InChIKey is UPUMMSOXNUUWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-3-10(12)11(13)9-6-4-5-8(2)7-9/h8-13H,3-7H2,1-2H3.
What are the key properties of 1-(3-methylcyclohexyl)butane-1,2-diol?
1-(3-methylcyclohexyl)butane-1,2-diol has a molecular weight of 186.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexyl)butane-1,2-diol is sourced from PubChem (CID 103454489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).