2,2-dimethoxy-5-methyl-3-propan-2-ylhexane

C12H26O2 — CID 139986615

IUPAC2,2-dimethoxy-5-methyl-3-propan-2-ylhexane
SMILESCOC(C)(OC)C(CC(C)C)C(C)C
InChIInChI=1S/C12H26O2/c1-9(2)8-11(10(3)4)12(5,13-6)14-7/h9-11H,8H2,1-7H3
InChIKeyLJIBBWGJCKIXED-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.31
Rot. Bonds6

About 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane

2,2-dimethoxy-5-methyl-3-propan-2-ylhexane (PubChem CID 139986615) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane.

Molecular Properties

Compound Name2,2-dimethoxy-5-methyl-3-propan-2-ylhexane
PubChem CID139986615
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name2,2-dimethoxy-5-methyl-3-propan-2-ylhexane
SMILESCOC(C)(OC)C(CC(C)C)C(C)C
InChIInChI=1S/C12H26O2/c1-9(2)8-11(10(3)4)12(5,13-6)14-7/h9-11H,8H2,1-7H3
InChIKeyLJIBBWGJCKIXED-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.31
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 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane?
The IUPAC name of 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane (CID 139986615) is 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane.
What is the SMILES notation for 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane?
The canonical SMILES for 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane is COC(C)(OC)C(CC(C)C)C(C)C.
What is the InChIKey of 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane?
The InChIKey is LJIBBWGJCKIXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-9(2)8-11(10(3)4)12(5,13-6)14-7/h9-11H,8H2,1-7H3.
What are the key properties of 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane?
2,2-dimethoxy-5-methyl-3-propan-2-ylhexane has a molecular weight of 202.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-5-methyl-3-propan-2-ylhexane is sourced from PubChem (CID 139986615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).