1-ethoxypentane-1,1,4,4-tetrol

C7H16O5 — CID 91379347

IUPAC1-ethoxypentane-1,1,4,4-tetrol
SMILESCCOC(O)(O)CCC(C)(O)O
InChIInChI=1S/C7H16O5/c1-3-12-7(10,11)5-4-6(2,8)9/h8-11H,3-5H2,1-2H3
InChIKeyGRSRSYJDTWBNOU-UHFFFAOYSA-N
MW180.20 g/mol
LogP-0.86
Rot. Bonds5

About 1-ethoxypentane-1,1,4,4-tetrol

1-ethoxypentane-1,1,4,4-tetrol (PubChem CID 91379347) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-ethoxypentane-1,1,4,4-tetrol.

Molecular Properties

Compound Name1-ethoxypentane-1,1,4,4-tetrol
PubChem CID91379347
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Name1-ethoxypentane-1,1,4,4-tetrol
SMILESCCOC(O)(O)CCC(C)(O)O
InChIInChI=1S/C7H16O5/c1-3-12-7(10,11)5-4-6(2,8)9/h8-11H,3-5H2,1-2H3
InChIKeyGRSRSYJDTWBNOU-UHFFFAOYSA-N
XLogP-0.86
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxypentane-1,1,4,4-tetrol?
The IUPAC name of 1-ethoxypentane-1,1,4,4-tetrol (CID 91379347) is 1-ethoxypentane-1,1,4,4-tetrol.
What is the SMILES notation for 1-ethoxypentane-1,1,4,4-tetrol?
The canonical SMILES for 1-ethoxypentane-1,1,4,4-tetrol is CCOC(O)(O)CCC(C)(O)O.
What is the InChIKey of 1-ethoxypentane-1,1,4,4-tetrol?
The InChIKey is GRSRSYJDTWBNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O5/c1-3-12-7(10,11)5-4-6(2,8)9/h8-11H,3-5H2,1-2H3.
What are the key properties of 1-ethoxypentane-1,1,4,4-tetrol?
1-ethoxypentane-1,1,4,4-tetrol has a molecular weight of 180.20 g/mol, XLogP of -0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypentane-1,1,4,4-tetrol is sourced from PubChem (CID 91379347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).