4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne

C34H66O4 — CID 90348662

IUPAC4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne
SMILESCCC(C)OCCC(C)(CC)OC(C)(C#CC(C)(CC(C)C)OC(C)(CC)CCOC(C)CC)CC(C)C
InChIInChI=1S/C34H66O4/c1-15-29(9)35-23-21-31(11,17-3)37-33(13,25-27(5)6)19-20-34(14,26-28(7)8)38-32(12,18-4)22-24-36-30(10)16-2/h27-30H,15-18,21-26H2,1-14H3
InChIKeyFREDKOHVCBEHQG-UHFFFAOYSA-N
MW538.90 g/mol
LogP9.38
Rot. Bonds20

About 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne

4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne (PubChem CID 90348662) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne.

Molecular Properties

Compound Name4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne
PubChem CID90348662
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne
SMILESCCC(C)OCCC(C)(CC)OC(C)(C#CC(C)(CC(C)C)OC(C)(CC)CCOC(C)CC)CC(C)C
InChIInChI=1S/C34H66O4/c1-15-29(9)35-23-21-31(11,17-3)37-33(13,25-27(5)6)19-20-34(14,26-28(7)8)38-32(12,18-4)22-24-36-30(10)16-2/h27-30H,15-18,21-26H2,1-14H3
InChIKeyFREDKOHVCBEHQG-UHFFFAOYSA-N
XLogP9.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne 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 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne?
The IUPAC name of 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne (CID 90348662) is 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne.
What is the SMILES notation for 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne?
The canonical SMILES for 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne is CCC(C)OCCC(C)(CC)OC(C)(C#CC(C)(CC(C)C)OC(C)(CC)CCOC(C)CC)CC(C)C.
What is the InChIKey of 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne?
The InChIKey is FREDKOHVCBEHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-15-29(9)35-23-21-31(11,17-3)37-33(13,25-27(5)6)19-20-34(14,26-28(7)8)38-32(12,18-4)22-24-36-30(10)16-2/h27-30H,15-18,21-26H2,1-14H3.
What are the key properties of 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne?
4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne has a molecular weight of 538.90 g/mol, XLogP of 9.38, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[(1-butan-2-yloxy-3-methylpentan-3-yl)oxy]-2,4,7,9-tetramethyldec-5-yne is sourced from PubChem (CID 90348662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).