3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol

C21H42O3 — CID 123788178

IUPAC3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol
SMILESC=C(CO)C(C)(C)OCCC(C)(CC)OCCC(CC)(CC)CC
InChIInChI=1S/C21H42O3/c1-9-20(8,13-15-23-19(6,7)18(5)17-22)24-16-14-21(10-2,11-3)12-4/h22H,5,9-17H2,1-4,6-8H3
InChIKeyDFSKSXOWRMNRMP-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.51
Rot. Bonds14

About 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol

3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol (PubChem CID 123788178) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol
PubChem CID123788178
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol
SMILESC=C(CO)C(C)(C)OCCC(C)(CC)OCCC(CC)(CC)CC
InChIInChI=1S/C21H42O3/c1-9-20(8,13-15-23-19(6,7)18(5)17-22)24-16-14-21(10-2,11-3)12-4/h22H,5,9-17H2,1-4,6-8H3
InChIKeyDFSKSXOWRMNRMP-UHFFFAOYSA-N
XLogP5.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol?
The IUPAC name of 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol (CID 123788178) is 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol.
What is the SMILES notation for 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol?
The canonical SMILES for 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol is C=C(CO)C(C)(C)OCCC(C)(CC)OCCC(CC)(CC)CC.
What is the InChIKey of 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol?
The InChIKey is DFSKSXOWRMNRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-9-20(8,13-15-23-19(6,7)18(5)17-22)24-16-14-21(10-2,11-3)12-4/h22H,5,9-17H2,1-4,6-8H3.
What are the key properties of 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol?
3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol has a molecular weight of 342.56 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3-diethylpentoxy)-3-methylpentoxy]-3-methyl-2-methylidenebutan-1-ol is sourced from PubChem (CID 123788178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).