2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid

C22H38O7 — CID 23872033

IUPAC2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid
SMILESCCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1
InChIInChI=1S/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)
InChIKeyWGVQPPKZKAJDGR-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.31
Rot. Bonds11

About 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid

2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid (PubChem CID 23872033) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid
PubChem CID23872033
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid
SMILESCCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1
InChIInChI=1S/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)
InChIKeyWGVQPPKZKAJDGR-UHFFFAOYSA-N
XLogP3.31
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid?
The IUPAC name of 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid (CID 23872033) is 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid is CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1.
What is the InChIKey of 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid?
The InChIKey is WGVQPPKZKAJDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25).
What are the key properties of 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid?
2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid has a molecular weight of 414.54 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 23872033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).