2,2-bis(decoxymethyl)butan-1-ol

C26H54O3 — CID 71361310

IUPAC2,2-bis(decoxymethyl)butan-1-ol
SMILESCCCCCCCCCCOCC(CC)(CO)COCCCCCCCCCC
InChIInChI=1S/C26H54O3/c1-4-7-9-11-13-15-17-19-21-28-24-26(6-3,23-27)25-29-22-20-18-16-14-12-10-8-5-2/h27H,4-25H2,1-3H3
InChIKeyJLLQKBVNECJPLF-UHFFFAOYSA-N
MW414.72 g/mol
LogP7.69
Rot. Bonds24

About 2,2-bis(decoxymethyl)butan-1-ol

2,2-bis(decoxymethyl)butan-1-ol (PubChem CID 71361310) has the molecular formula C26H54O3 and a molecular weight of 414.72 g/mol. Its IUPAC name is 2,2-bis(decoxymethyl)butan-1-ol.

Molecular Properties

Compound Name2,2-bis(decoxymethyl)butan-1-ol
PubChem CID71361310
Molecular FormulaC26H54O3
Molecular Weight414.72 g/mol
Exact Mass414.41
IUPAC Name2,2-bis(decoxymethyl)butan-1-ol
SMILESCCCCCCCCCCOCC(CC)(CO)COCCCCCCCCCC
InChIInChI=1S/C26H54O3/c1-4-7-9-11-13-15-17-19-21-28-24-26(6-3,23-27)25-29-22-20-18-16-14-12-10-8-5-2/h27H,4-25H2,1-3H3
InChIKeyJLLQKBVNECJPLF-UHFFFAOYSA-N
XLogP7.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
2-[[2-[[2-[[2-(dodecoxymethyl)-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propan-1-ol
CID 170388026
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
3-(bromomethyl)-3-(hexoxymethyl)pentane
CID 64998360
[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
CID 90478238
decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
CID 87751704
3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol
CID 57307521
2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol
CID 10569765
2-ethyl-2-(5-trimethoxysilylpentoxymethyl)propane-1,3-diol;tungsten
CID 176610338

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(decoxymethyl)butan-1-ol?
The IUPAC name of 2,2-bis(decoxymethyl)butan-1-ol (CID 71361310) is 2,2-bis(decoxymethyl)butan-1-ol.
What is the SMILES notation for 2,2-bis(decoxymethyl)butan-1-ol?
The canonical SMILES for 2,2-bis(decoxymethyl)butan-1-ol is CCCCCCCCCCOCC(CC)(CO)COCCCCCCCCCC.
What is the InChIKey of 2,2-bis(decoxymethyl)butan-1-ol?
The InChIKey is JLLQKBVNECJPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3/c1-4-7-9-11-13-15-17-19-21-28-24-26(6-3,23-27)25-29-22-20-18-16-14-12-10-8-5-2/h27H,4-25H2,1-3H3.
What are the key properties of 2,2-bis(decoxymethyl)butan-1-ol?
2,2-bis(decoxymethyl)butan-1-ol has a molecular weight of 414.72 g/mol, XLogP of 7.69, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(decoxymethyl)butan-1-ol is sourced from PubChem (CID 71361310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).