3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane

C24H50O4 — CID 175406596

IUPAC3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane
SMILESCOCC(COC)(CC(C)C)C(C)C.COCCC(CC1CCCCC1)OC
InChIInChI=1S/C12H24O2.C12H26O2/c1-13-9-8-12(14-2)10-11-6-4-3-5-7-11;1-10(2)7-12(8-13-5,9-14-6)11(3)4/h11-12H,3-10H2,1-2H3;10-11H,7-9H2,1-6H3
InChIKeyXCXJSDYLFCHVMV-UHFFFAOYSA-N
MW402.66 g/mol
LogP5.98
Rot. Bonds13

About 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane

3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane (PubChem CID 175406596) has the molecular formula C24H50O4 and a molecular weight of 402.66 g/mol. Its IUPAC name is 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane.

Molecular Properties

Compound Name3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane
PubChem CID175406596
Molecular FormulaC24H50O4
Molecular Weight402.66 g/mol
Exact Mass402.37
IUPAC Name3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane
SMILESCOCC(COC)(CC(C)C)C(C)C.COCCC(CC1CCCCC1)OC
InChIInChI=1S/C12H24O2.C12H26O2/c1-13-9-8-12(14-2)10-11-6-4-3-5-7-11;1-10(2)7-12(8-13-5,9-14-6)11(3)4/h11-12H,3-10H2,1-2H3;10-11H,7-9H2,1-6H3
InChIKeyXCXJSDYLFCHVMV-UHFFFAOYSA-N
XLogP5.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane?
The IUPAC name of 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane (CID 175406596) is 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane.
What is the SMILES notation for 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane?
The canonical SMILES for 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane is COCC(COC)(CC(C)C)C(C)C.COCCC(CC1CCCCC1)OC.
What is the InChIKey of 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane?
The InChIKey is XCXJSDYLFCHVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C12H26O2/c1-13-9-8-12(14-2)10-11-6-4-3-5-7-11;1-10(2)7-12(8-13-5,9-14-6)11(3)4/h11-12H,3-10H2,1-2H3;10-11H,7-9H2,1-6H3.
What are the key properties of 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane?
3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane has a molecular weight of 402.66 g/mol, XLogP of 5.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methoxymethyl)-2,5-dimethylhexane;2,4-dimethoxybutylcyclohexane is sourced from PubChem (CID 175406596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).