4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane

C16H30O2 — CID 118372614

IUPAC4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane
SMILESC#CCCOCC(CC)(COC(C)C)CC(C)C
InChIInChI=1S/C16H30O2/c1-7-9-10-17-12-16(8-2,11-14(3)4)13-18-15(5)6/h1,14-15H,8-13H2,2-6H3
InChIKeyDKLQLXNMKDOGLE-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.89
Rot. Bonds10

About 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane

4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane (PubChem CID 118372614) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane.

Molecular Properties

Compound Name4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane
PubChem CID118372614
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane
SMILESC#CCCOCC(CC)(COC(C)C)CC(C)C
InChIInChI=1S/C16H30O2/c1-7-9-10-17-12-16(8-2,11-14(3)4)13-18-15(5)6/h1,14-15H,8-13H2,2-6H3
InChIKeyDKLQLXNMKDOGLE-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.89
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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Related Compounds

4,4-bis(ethoxymethyl)-2-methylhexane
CID 89107052
4-ethyl-4-[2-[2-ethyl-4-methyl-2-(2-methylpropyl)pentyl]peroxyethoxymethyl]-2,6-dimethylheptane
CID 135274521
4-ethyl-2,6-dimethyl-4-(2-methylpropoxymethyl)heptane
CID 153290238
2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 89185718
1,3-bis(2-propan-2-yloxyethoxy)-2,2-bis(2-propan-2-yloxyethoxymethyl)propane
CID 54403721
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
N-(2-but-3-ynoxyethyl)propan-2-amine
CID 62342205
1,4-bis(but-3-ynoxy)butane
CID 123521140
4,4-diethyl-2,7-dimethyloctane
CID 57492571
3-ethyl-3-(propoxymethyl)pentane
CID 21035931
3,3-bis(chloromethyl)-1-propan-2-yloxypentane
CID 79447328
2-but-3-ynoxyethanamine
CID 62343032

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane?
The IUPAC name of 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane (CID 118372614) is 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane.
What is the SMILES notation for 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane?
The canonical SMILES for 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane is C#CCCOCC(CC)(COC(C)C)CC(C)C.
What is the InChIKey of 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane?
The InChIKey is DKLQLXNMKDOGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-7-9-10-17-12-16(8-2,11-14(3)4)13-18-15(5)6/h1,14-15H,8-13H2,2-6H3.
What are the key properties of 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane?
4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane has a molecular weight of 254.41 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-ynoxymethyl)-2-methyl-4-(propan-2-yloxymethyl)hexane is sourced from PubChem (CID 118372614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).