4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one

C28H54O5 — CID 123522172

IUPAC4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)C(C)(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)O
InChIInChI=1S/C28H54O5/c1-15-22(29)26(9,10)31-18-16-23(3,4)28(13,14)33-21(2)20-24(5,6)27(11,12)32-19-17-25(7,8)30/h15,21,30H,1,16-20H2,2-14H3
InChIKeyDAYBOBYUNVIVMK-UHFFFAOYSA-N
MW470.74 g/mol
LogP6.51
Rot. Bonds16

About 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one

4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one (PubChem CID 123522172) has the molecular formula C28H54O5 and a molecular weight of 470.74 g/mol. Its IUPAC name is 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one
PubChem CID123522172
Molecular FormulaC28H54O5
Molecular Weight470.74 g/mol
Exact Mass470.40
IUPAC Name4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)C(C)(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)O
InChIInChI=1S/C28H54O5/c1-15-22(29)26(9,10)31-18-16-23(3,4)28(13,14)33-21(2)20-24(5,6)27(11,12)32-19-17-25(7,8)30/h15,21,30H,1,16-20H2,2-14H3
InChIKeyDAYBOBYUNVIVMK-UHFFFAOYSA-N
XLogP6.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one 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-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one?
The IUPAC name of 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one (CID 123522172) is 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one?
The canonical SMILES for 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)C(C)(C)OC(C)CC(C)(C)C(C)(C)OCCC(C)(C)O.
What is the InChIKey of 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one?
The InChIKey is DAYBOBYUNVIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5/c1-15-22(29)26(9,10)31-18-16-23(3,4)28(13,14)33-21(2)20-24(5,6)27(11,12)32-19-17-25(7,8)30/h15,21,30H,1,16-20H2,2-14H3.
What are the key properties of 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one?
4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one has a molecular weight of 470.74 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(3-hydroxy-3-methylbutoxy)-4,4,5-trimethylhexan-2-yl]oxy-3,3,4-trimethylpentoxy]-4-methylpent-1-en-3-one is sourced from PubChem (CID 123522172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).