2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol

C9H20O5 — CID 173117028

IUPAC2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol
SMILESCC(COCC(O)O)OCCCCO
InChIInChI=1S/C9H20O5/c1-8(6-13-7-9(11)12)14-5-3-2-4-10/h8-12H,2-7H2,1H3
InChIKeyNNMFAHCLFZSORC-UHFFFAOYSA-N
MW208.25 g/mol
LogP-0.51
Rot. Bonds9

About 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol

2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol (PubChem CID 173117028) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol.

Molecular Properties

Compound Name2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol
PubChem CID173117028
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol
SMILESCC(COCC(O)O)OCCCCO
InChIInChI=1S/C9H20O5/c1-8(6-13-7-9(11)12)14-5-3-2-4-10/h8-12H,2-7H2,1H3
InChIKeyNNMFAHCLFZSORC-UHFFFAOYSA-N
XLogP-0.51
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-butan-2-yloxyheptan-1-ol
CID 90727194
4-(4-propan-2-yloxybutoxy)butan-1-ol
CID 19930592
2-(1-octoxypropan-2-yloxy)ethanol
CID 59000352
5-(2-hydroxypropoxy)pentan-1-ol
CID 14473456
5-(5-methoxyhexoxy)hexan-1-ol
CID 165144322
3-[(2R)-butan-2-yl]oxypropan-1-ol
CID 5315839
2-(1-propoxypropan-2-yloxy)ethanol
CID 59676189
1-(2-hexoxypropoxy)hexane
CID 71353992
1-(1-propoxypropan-2-yloxy)pentane
CID 154093458
bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate
CID 58795151
5-(3-methylbutan-2-yloxy)pentan-1-ol
CID 58556716
1-[2-[2-[1-(2-methoxypropoxy)propan-2-yloxy]ethoxy]propoxy]propan-2-ol
CID 122545429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol?
The IUPAC name of 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol (CID 173117028) is 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol.
What is the SMILES notation for 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol?
The canonical SMILES for 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol is CC(COCC(O)O)OCCCCO.
What is the InChIKey of 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol?
The InChIKey is NNMFAHCLFZSORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5/c1-8(6-13-7-9(11)12)14-5-3-2-4-10/h8-12H,2-7H2,1H3.
What are the key properties of 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol?
2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol has a molecular weight of 208.25 g/mol, XLogP of -0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxybutoxy)propoxy]ethane-1,1-diol is sourced from PubChem (CID 173117028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).