3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene

C27H54O6 — CID 150011307

IUPAC3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene
SMILESC=CC(CCCCCCCC)C(OC(C)CCOC)(OC(C)CCOC)OC(C)CCOC
InChIInChI=1S/C27H54O6/c1-9-11-12-13-14-15-16-26(10-2)27(31-23(3)17-20-28-6,32-24(4)18-21-29-7)33-25(5)19-22-30-8/h10,23-26H,2,9,11-22H2,1,3-8H3
InChIKeyDDIMGSJGJZCLAP-UHFFFAOYSA-N
MW474.72 g/mol
LogP6.52
Rot. Bonds24

About 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene

3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene (PubChem CID 150011307) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene.

Molecular Properties

Compound Name3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene
PubChem CID150011307
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Name3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene
SMILESC=CC(CCCCCCCC)C(OC(C)CCOC)(OC(C)CCOC)OC(C)CCOC
InChIInChI=1S/C27H54O6/c1-9-11-12-13-14-15-16-26(10-2)27(31-23(3)17-20-28-6,32-24(4)18-21-29-7)33-25(5)19-22-30-8/h10,23-26H,2,9,11-22H2,1,3-8H3
InChIKeyDDIMGSJGJZCLAP-UHFFFAOYSA-N
XLogP6.52
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 56.52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene?
The IUPAC name of 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene (CID 150011307) is 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene.
What is the SMILES notation for 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene?
The canonical SMILES for 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene is C=CC(CCCCCCCC)C(OC(C)CCOC)(OC(C)CCOC)OC(C)CCOC.
What is the InChIKey of 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene?
The InChIKey is DDIMGSJGJZCLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O6/c1-9-11-12-13-14-15-16-26(10-2)27(31-23(3)17-20-28-6,32-24(4)18-21-29-7)33-25(5)19-22-30-8/h10,23-26H,2,9,11-22H2,1,3-8H3.
What are the key properties of 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene?
3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene has a molecular weight of 474.72 g/mol, XLogP of 6.52, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tris(4-methoxybutan-2-yloxy)methyl]undec-1-ene is sourced from PubChem (CID 150011307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).