3-tert-butyl-1,1-dimethoxycyclohexane

C12H24O2 — CID 100962148

IUPAC3-tert-butyl-1,1-dimethoxycyclohexane
SMILESCOC1(OC)CCCC(C(C)(C)C)C1
InChIInChI=1S/C12H24O2/c1-11(2,3)10-7-6-8-12(9-10,13-4)14-5/h10H,6-9H2,1-5H3
InChIKeyUSFFSNPEPYIPSI-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.21
Rot. Bonds2

About 3-tert-butyl-1,1-dimethoxycyclohexane

3-tert-butyl-1,1-dimethoxycyclohexane (PubChem CID 100962148) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-tert-butyl-1,1-dimethoxycyclohexane.

Molecular Properties

Compound Name3-tert-butyl-1,1-dimethoxycyclohexane
PubChem CID100962148
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-tert-butyl-1,1-dimethoxycyclohexane
SMILESCOC1(OC)CCCC(C(C)(C)C)C1
InChIInChI=1S/C12H24O2/c1-11(2,3)10-7-6-8-12(9-10,13-4)14-5/h10H,6-9H2,1-5H3
InChIKeyUSFFSNPEPYIPSI-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,1-dimethoxycyclohexane?
The IUPAC name of 3-tert-butyl-1,1-dimethoxycyclohexane (CID 100962148) is 3-tert-butyl-1,1-dimethoxycyclohexane.
What is the SMILES notation for 3-tert-butyl-1,1-dimethoxycyclohexane?
The canonical SMILES for 3-tert-butyl-1,1-dimethoxycyclohexane is COC1(OC)CCCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1,1-dimethoxycyclohexane?
The InChIKey is USFFSNPEPYIPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-11(2,3)10-7-6-8-12(9-10,13-4)14-5/h10H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-1,1-dimethoxycyclohexane?
3-tert-butyl-1,1-dimethoxycyclohexane has a molecular weight of 200.32 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,1-dimethoxycyclohexane is sourced from PubChem (CID 100962148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).