[3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate

C25H48O6 — CID 89280164

IUPAC[3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(OCOCC(C)(C)C)C(C)C(OCOCC(C)(C)C)C1
InChIInChI=1S/C25H48O6/c1-11-25(9,10)22(26)31-19-12-20(29-16-27-14-23(3,4)5)18(2)21(13-19)30-17-28-15-24(6,7)8/h18-21H,11-17H2,1-10H3
InChIKeyRDSPETPNGANOKF-UHFFFAOYSA-N
MW444.65 g/mol
LogP5.58
Rot. Bonds11

About [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate

[3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate (PubChem CID 89280164) has the molecular formula C25H48O6 and a molecular weight of 444.65 g/mol. Its IUPAC name is [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate
PubChem CID89280164
Molecular FormulaC25H48O6
Molecular Weight444.65 g/mol
Exact Mass444.35
IUPAC Name[3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(OCOCC(C)(C)C)C(C)C(OCOCC(C)(C)C)C1
InChIInChI=1S/C25H48O6/c1-11-25(9,10)22(26)31-19-12-20(29-16-27-14-23(3,4)5)18(2)21(13-19)30-17-28-15-24(6,7)8/h18-21H,11-17H2,1-10H3
InChIKeyRDSPETPNGANOKF-UHFFFAOYSA-N
XLogP5.58
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate (CID 89280164) is [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(OCOCC(C)(C)C)C(C)C(OCOCC(C)(C)C)C1.
What is the InChIKey of [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is RDSPETPNGANOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O6/c1-11-25(9,10)22(26)31-19-12-20(29-16-27-14-23(3,4)5)18(2)21(13-19)30-17-28-15-24(6,7)8/h18-21H,11-17H2,1-10H3.
What are the key properties of [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate?
[3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 444.65 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2,2-dimethylpropoxymethoxy)-4-methylcyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89280164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).