2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate

C18H32O9 — CID 18724217

IUPAC2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
SMILESCCC(O)CC(=O)OCC(COC(=O)CC(O)CC)OC(=O)CC(O)CC
InChIInChI=1S/C18H32O9/c1-4-12(19)7-16(22)25-10-15(27-18(24)9-14(21)6-3)11-26-17(23)8-13(20)5-2/h12-15,19-21H,4-11H2,1-3H3
InChIKeyOVEVUHUPHHFQPA-UHFFFAOYSA-N
MW392.45 g/mol
LogP0.47
Rot. Bonds14

About 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate

2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate (PubChem CID 18724217) has the molecular formula C18H32O9 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate.

Molecular Properties

Compound Name2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
PubChem CID18724217
Molecular FormulaC18H32O9
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Name2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
SMILESCCC(O)CC(=O)OCC(COC(=O)CC(O)CC)OC(=O)CC(O)CC
InChIInChI=1S/C18H32O9/c1-4-12(19)7-16(22)25-10-15(27-18(24)9-14(21)6-3)11-26-17(23)8-13(20)5-2/h12-15,19-21H,4-11H2,1-3H3
InChIKeyOVEVUHUPHHFQPA-UHFFFAOYSA-N
XLogP0.47
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

pentan-3-yl (3S)-3-hydroxypentanoate
CID 11116800
2-(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 58301431
2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87758917
methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate
CID 160689312
2-hydroxybutyl 3-methylbutanoate
CID 23057192
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
bis(2-hydroxybutyl) propanedioate
CID 90337144
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
1,3-bis[2-(2-hydroxybutoxycarbonyloxy)ethoxycarbonyloxy]propan-2-yl 2-(2-hydroxybutoxycarbonyloxy)ethyl carbonate
CID 153455041
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
bis(2-hydroxybutyl) hexanedioate
CID 54127903

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate?
The IUPAC name of 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate (CID 18724217) is 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate.
What is the SMILES notation for 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate?
The canonical SMILES for 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate is CCC(O)CC(=O)OCC(COC(=O)CC(O)CC)OC(=O)CC(O)CC.
What is the InChIKey of 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate?
The InChIKey is OVEVUHUPHHFQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O9/c1-4-12(19)7-16(22)25-10-15(27-18(24)9-14(21)6-3)11-26-17(23)8-13(20)5-2/h12-15,19-21H,4-11H2,1-3H3.
What are the key properties of 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate?
2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate has a molecular weight of 392.45 g/mol, XLogP of 0.47, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate is sourced from PubChem (CID 18724217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).