ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol

C12H25O2- — CID 91133722

IUPACethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol
SMILESCC.[CH2-]CC1CC(O)C(C)C(C)C1O
InChIInChI=1S/C10H19O2.C2H6/c1-4-8-5-9(11)6(2)7(3)10(8)12;1-2/h6-12H,1,4-5H2,2-3H3;1-2H3/q-1;
InChIKeyUZQAMRDRGAMJLQ-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.25
Rot. Bonds1

About ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol

ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol (PubChem CID 91133722) has the molecular formula C12H25O2- and a molecular weight of 201.33 g/mol. Its IUPAC name is ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol.

Molecular Properties

Compound Nameethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol
PubChem CID91133722
Molecular FormulaC12H25O2-
Molecular Weight201.33 g/mol
Exact Mass201.19
IUPAC Nameethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol
SMILESCC.[CH2-]CC1CC(O)C(C)C(C)C1O
InChIInChI=1S/C10H19O2.C2H6/c1-4-8-5-9(11)6(2)7(3)10(8)12;1-2/h6-12H,1,4-5H2,2-3H3;1-2H3/q-1;
InChIKeyUZQAMRDRGAMJLQ-UHFFFAOYSA-N
XLogP2.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol?
The IUPAC name of ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol (CID 91133722) is ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol.
What is the SMILES notation for ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol?
The canonical SMILES for ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol is CC.[CH2-]CC1CC(O)C(C)C(C)C1O.
What is the InChIKey of ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol?
The InChIKey is UZQAMRDRGAMJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O2.C2H6/c1-4-8-5-9(11)6(2)7(3)10(8)12;1-2/h6-12H,1,4-5H2,2-3H3;1-2H3/q-1;.
What are the key properties of ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol?
ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol has a molecular weight of 201.33 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2,3-dimethylcyclohexane-1,4-diol is sourced from PubChem (CID 91133722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).