methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne

C28H54O2 — CID 158246818

IUPACmethane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne
SMILESC.C.C.C.CC#CCCOC(C)(C#CC(C)(CC(C)C)OCCC#CC)CC(C)C
InChIInChI=1S/C24H38O2.4CH4/c1-9-11-13-17-25-23(7,19-21(3)4)15-16-24(8,20-22(5)6)26-18-14-12-10-2;;;;/h21-22H,13-14,17-20H2,1-8H3;4*1H4
InChIKeyGGFHVNXHEUUFNE-UHFFFAOYSA-N
MW422.74 g/mol
LogP8.00
Rot. Bonds10

About methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne

methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne (PubChem CID 158246818) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne.

Molecular Properties

Compound Namemethane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne
PubChem CID158246818
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Namemethane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne
SMILESC.C.C.C.CC#CCCOC(C)(C#CC(C)(CC(C)C)OCCC#CC)CC(C)C
InChIInChI=1S/C24H38O2.4CH4/c1-9-11-13-17-25-23(7,19-21(3)4)15-16-24(8,20-22(5)6)26-18-14-12-10-2;;;;/h21-22H,13-14,17-20H2,1-8H3;4*1H4
InChIKeyGGFHVNXHEUUFNE-UHFFFAOYSA-N
XLogP8.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne?
The IUPAC name of methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne (CID 158246818) is methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne.
What is the SMILES notation for methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne?
The canonical SMILES for methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne is C.C.C.C.CC#CCCOC(C)(C#CC(C)(CC(C)C)OCCC#CC)CC(C)C.
What is the InChIKey of methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne?
The InChIKey is GGFHVNXHEUUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2.4CH4/c1-9-11-13-17-25-23(7,19-21(3)4)15-16-24(8,20-22(5)6)26-18-14-12-10-2;;;;/h21-22H,13-14,17-20H2,1-8H3;4*1H4.
What are the key properties of methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne?
methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne has a molecular weight of 422.74 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,4,7,9-tetramethyl-4,7-bis(pent-3-ynoxy)dec-5-yne is sourced from PubChem (CID 158246818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).