methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate

C21H40O11 — CID 160689312

IUPACmethyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate
SMILESCCC(CC(=O)OC)OC(=O)CC(C)O.CCC(O)CC(=O)OC.COC(=O)CC(C)O
InChIInChI=1S/C10H18O5.C6H12O3.C5H10O3/c1-4-8(6-9(12)14-3)15-10(13)5-7(2)11;1-3-5(7)4-6(8)9-2;1-4(6)3-5(7)8-2/h7-8,11H,4-6H2,1-3H3;5,7H,3-4H2,1-2H3;4,6H,3H2,1-2H3
InChIKeyRPEVHACCACJKPA-UHFFFAOYSA-N
MW468.54 g/mol
LogP0.89
Rot. Bonds11

About methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate

methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate (PubChem CID 160689312) has the molecular formula C21H40O11 and a molecular weight of 468.54 g/mol. Its IUPAC name is methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate
PubChem CID160689312
Molecular FormulaC21H40O11
Molecular Weight468.54 g/mol
Exact Mass468.26
IUPAC Namemethyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate
SMILESCCC(CC(=O)OC)OC(=O)CC(C)O.CCC(O)CC(=O)OC.COC(=O)CC(C)O
InChIInChI=1S/C10H18O5.C6H12O3.C5H10O3/c1-4-8(6-9(12)14-3)15-10(13)5-7(2)11;1-3-5(7)4-6(8)9-2;1-4(6)3-5(7)8-2/h7-8,11H,4-6H2,1-3H3;5,7H,3-4H2,1-2H3;4,6H,3H2,1-2H3
InChIKeyRPEVHACCACJKPA-UHFFFAOYSA-N
XLogP0.89
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
methyl 3-(2-hydroxybutylsulfanyl)butanoate
CID 66114620
2-(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 58301431
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
CID 134215716
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-[3-[3-(3-hydroxyheptanoyloxy)hexanoyloxy]pentanoyloxy]butanoic acid
CID 87327032
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
(2R,6R)-2-hydroxy-6-methoxyoctan-4-one
CID 101412951
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate?
The IUPAC name of methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate (CID 160689312) is methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate.
What is the SMILES notation for methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate?
The canonical SMILES for methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate is CCC(CC(=O)OC)OC(=O)CC(C)O.CCC(O)CC(=O)OC.COC(=O)CC(C)O.
What is the InChIKey of methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate?
The InChIKey is RPEVHACCACJKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C6H12O3.C5H10O3/c1-4-8(6-9(12)14-3)15-10(13)5-7(2)11;1-3-5(7)4-6(8)9-2;1-4(6)3-5(7)8-2/h7-8,11H,4-6H2,1-3H3;5,7H,3-4H2,1-2H3;4,6H,3H2,1-2H3.
What are the key properties of methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate?
methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate has a molecular weight of 468.54 g/mol, XLogP of 0.89, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxybutanoate;methyl 3-(3-hydroxybutanoyloxy)pentanoate;methyl 3-hydroxypentanoate is sourced from PubChem (CID 160689312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).