1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane

C28H56O2 — CID 131974236

IUPAC1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane
SMILESCCC(C)OCCC(C)CCCC(C)(C)C(C)(CC)OCCC(C)CCC=C(C)C
InChIInChI=1S/C28H56O2/c1-11-26(7)29-21-18-25(6)17-14-20-27(8,9)28(10,12-2)30-22-19-24(5)16-13-15-23(3)4/h15,24-26H,11-14,16-22H2,1-10H3
InChIKeyLKFYOHMULPWELC-UHFFFAOYSA-N
MW424.75 g/mol
LogP8.98
Rot. Bonds18

About 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane

1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane (PubChem CID 131974236) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane.

Molecular Properties

Compound Name1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane
PubChem CID131974236
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane
SMILESCCC(C)OCCC(C)CCCC(C)(C)C(C)(CC)OCCC(C)CCC=C(C)C
InChIInChI=1S/C28H56O2/c1-11-26(7)29-21-18-25(6)17-14-20-27(8,9)28(10,12-2)30-22-19-24(5)16-13-15-23(3)4/h15,24-26H,11-14,16-22H2,1-10H3
InChIKeyLKFYOHMULPWELC-UHFFFAOYSA-N
XLogP8.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane?
The IUPAC name of 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane (CID 131974236) is 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane.
What is the SMILES notation for 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane?
The canonical SMILES for 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane is CCC(C)OCCC(C)CCCC(C)(C)C(C)(CC)OCCC(C)CCC=C(C)C.
What is the InChIKey of 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane?
The InChIKey is LKFYOHMULPWELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-11-26(7)29-21-18-25(6)17-14-20-27(8,9)28(10,12-2)30-22-19-24(5)16-13-15-23(3)4/h15,24-26H,11-14,16-22H2,1-10H3.
What are the key properties of 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane?
1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane has a molecular weight of 424.75 g/mol, XLogP of 8.98, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-8-(3,7-dimethyloct-6-enoxy)-3,7,7,8-tetramethyldecane is sourced from PubChem (CID 131974236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).