1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol

C20H42O7 — CID 91607283

IUPAC1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
SMILESCCCCOCCOCC(O)CCOCCC(O)COCCOCCCC
InChIInChI=1S/C20H42O7/c1-3-5-9-23-13-15-26-17-19(21)7-11-25-12-8-20(22)18-27-16-14-24-10-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyWJFIUBYYQKHADJ-UHFFFAOYSA-N
MW394.55 g/mol
LogP2.17
Rot. Bonds22

About 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol

1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol (PubChem CID 91607283) has the molecular formula C20H42O7 and a molecular weight of 394.55 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
PubChem CID91607283
Molecular FormulaC20H42O7
Molecular Weight394.55 g/mol
Exact Mass394.29
IUPAC Name1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
SMILESCCCCOCCOCC(O)CCOCCC(O)COCCOCCCC
InChIInChI=1S/C20H42O7/c1-3-5-9-23-13-15-26-17-19(21)7-11-25-12-8-20(22)18-27-16-14-24-10-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyWJFIUBYYQKHADJ-UHFFFAOYSA-N
XLogP2.17
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioctoxybutan-2-ol
CID 91047029
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
4-(2-butoxyethoxy)butane-1,3-diol
CID 174811578
(2S)-1-(2-butoxyethoxy)-3-chloropropan-2-ol
CID 40610659
1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-2-ol
CID 104561134
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
(2R)-1-butoxybutan-2-ol
CID 27255938
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-2-ol
CID 140523631
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
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-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol?
The IUPAC name of 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol (CID 91607283) is 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol.
What is the SMILES notation for 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol?
The canonical SMILES for 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol is CCCCOCCOCC(O)CCOCCC(O)COCCOCCCC.
What is the InChIKey of 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol?
The InChIKey is WJFIUBYYQKHADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O7/c1-3-5-9-23-13-15-26-17-19(21)7-11-25-12-8-20(22)18-27-16-14-24-10-6-4-2/h19-22H,3-18H2,1-2H3.
What are the key properties of 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol?
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol has a molecular weight of 394.55 g/mol, XLogP of 2.17, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol is sourced from PubChem (CID 91607283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).