1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol

C36H74O4 — CID 169296847

IUPAC1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol
SMILESCCCCCCCCCCCCCC(O)COC(CCCCCCCCCCCCC)COCCOCCCC
InChIInChI=1S/C36H74O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-35(37)33-40-36(34-39-32-31-38-30-9-6-3)29-27-25-23-21-19-17-15-13-11-8-5-2/h35-37H,4-34H2,1-3H3
InChIKeyZBJHGEKZHSDBAD-UHFFFAOYSA-N
MW570.98 g/mol
LogP10.97
Rot. Bonds35

About 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol

1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol (PubChem CID 169296847) has the molecular formula C36H74O4 and a molecular weight of 570.98 g/mol. Its IUPAC name is 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol.

Molecular Properties

Compound Name1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol
PubChem CID169296847
Molecular FormulaC36H74O4
Molecular Weight570.98 g/mol
Exact Mass570.56
IUPAC Name1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol
SMILESCCCCCCCCCCCCCC(O)COC(CCCCCCCCCCCCC)COCCOCCCC
InChIInChI=1S/C36H74O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-35(37)33-40-36(34-39-32-31-38-30-9-6-3)29-27-25-23-21-19-17-15-13-11-8-5-2/h35-37H,4-34H2,1-3H3
InChIKeyZBJHGEKZHSDBAD-UHFFFAOYSA-N
XLogP10.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol
CID 169296789
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
1-[2-(2-methoxyethoxy)ethoxy]octan-2-ol
CID 150741605
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]tetradecan-2-ol
CID 139267706
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
1-(2-dodecoxydecoxy)dodecane
CID 175347971
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
1,19-dibutoxynonadecan-10-ol
CID 129293593
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-ol
CID 140523672

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol?
The IUPAC name of 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol (CID 169296847) is 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol.
What is the SMILES notation for 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol?
The canonical SMILES for 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol is CCCCCCCCCCCCCC(O)COC(CCCCCCCCCCCCC)COCCOCCCC.
What is the InChIKey of 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol?
The InChIKey is ZBJHGEKZHSDBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-35(37)33-40-36(34-39-32-31-38-30-9-6-3)29-27-25-23-21-19-17-15-13-11-8-5-2/h35-37H,4-34H2,1-3H3.
What are the key properties of 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol?
1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol has a molecular weight of 570.98 g/mol, XLogP of 10.97, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol is sourced from PubChem (CID 169296847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).