2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C16H30O7 — CID 86756537

IUPAC2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(O)COC(C)COC(C)CO.O=C(O)C1CCC2OC2C1
InChIInChI=1S/C9H20O4.C7H10O3/c1-7(11)5-12-9(3)6-13-8(2)4-10;8-7(9)4-1-2-5-6(3-4)10-5/h7-11H,4-6H2,1-3H3;4-6H,1-3H2,(H,8,9)
InChIKeyFVYXOGUSFRYHLL-UHFFFAOYSA-N
MW334.41 g/mol
LogP0.81
Rot. Bonds8

About 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 86756537) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID86756537
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Name2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(O)COC(C)COC(C)CO.O=C(O)C1CCC2OC2C1
InChIInChI=1S/C9H20O4.C7H10O3/c1-7(11)5-12-9(3)6-13-8(2)4-10;8-7(9)4-1-2-5-6(3-4)10-5/h7-11H,4-6H2,1-3H3;4-6H,1-3H2,(H,8,9)
InChIKeyFVYXOGUSFRYHLL-UHFFFAOYSA-N
XLogP0.81
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 86756537) is 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC(O)COC(C)COC(C)CO.O=C(O)C1CCC2OC2C1.
What is the InChIKey of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is FVYXOGUSFRYHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.C7H10O3/c1-7(11)5-12-9(3)6-13-8(2)4-10;8-7(9)4-1-2-5-6(3-4)10-5/h7-11H,4-6H2,1-3H3;4-6H,1-3H2,(H,8,9).
What are the key properties of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 334.41 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 86756537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).