1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid

C26H50O6 — CID 154944010

IUPAC1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid
SMILESC=CC(C)CCCC(C)(C)O.CCC(COC1CCCCC1C(C)(C)C)OC=O.O=CO
InChIInChI=1S/C15H28O3.C10H20O.CH2O2/c1-5-12(18-11-16)10-17-14-9-7-6-8-13(14)15(2,3)4;1-5-9(2)7-6-8-10(3,4)11;2-1-3/h11-14H,5-10H2,1-4H3;5,9,11H,1,6-8H2,2-4H3;1H,(H,2,3)
InChIKeyDXUXUSYJOOBILC-UHFFFAOYSA-N
MW458.68 g/mol
LogP6.01
Rot. Bonds11

About 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid

1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid (PubChem CID 154944010) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid.

Molecular Properties

Compound Name1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid
PubChem CID154944010
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid
SMILESC=CC(C)CCCC(C)(C)O.CCC(COC1CCCCC1C(C)(C)C)OC=O.O=CO
InChIInChI=1S/C15H28O3.C10H20O.CH2O2/c1-5-12(18-11-16)10-17-14-9-7-6-8-13(14)15(2,3)4;1-5-9(2)7-6-8-10(3,4)11;2-1-3/h11-14H,5-10H2,1-4H3;5,9,11H,1,6-8H2,2-4H3;1H,(H,2,3)
InChIKeyDXUXUSYJOOBILC-UHFFFAOYSA-N
XLogP6.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid?
The IUPAC name of 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid (CID 154944010) is 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid.
What is the SMILES notation for 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid?
The canonical SMILES for 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid is C=CC(C)CCCC(C)(C)O.CCC(COC1CCCCC1C(C)(C)C)OC=O.O=CO.
What is the InChIKey of 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid?
The InChIKey is DXUXUSYJOOBILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3.C10H20O.CH2O2/c1-5-12(18-11-16)10-17-14-9-7-6-8-13(14)15(2,3)4;1-5-9(2)7-6-8-10(3,4)11;2-1-3/h11-14H,5-10H2,1-4H3;5,9,11H,1,6-8H2,2-4H3;1H,(H,2,3).
What are the key properties of 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid?
1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid has a molecular weight of 458.68 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylcyclohexyl)oxybutan-2-yl formate;2,6-dimethyloct-7-en-2-ol;formic acid is sourced from PubChem (CID 154944010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).