[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate

C13H22O5 — CID 85194769

IUPAC[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate
SMILESCC(C)=CC(=O)OCC(CO)OC(=O)CC(C)C
InChIInChI=1S/C13H22O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h5,10-11,14H,6-8H2,1-4H3
InChIKeyRCWWDGYRVMTSSO-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.45
Rot. Bonds7

About [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate

[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate (PubChem CID 85194769) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate
PubChem CID85194769
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate
SMILESCC(C)=CC(=O)OCC(CO)OC(=O)CC(C)C
InChIInChI=1S/C13H22O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h5,10-11,14H,6-8H2,1-4H3
InChIKeyRCWWDGYRVMTSSO-UHFFFAOYSA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate
CID 85230186
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
[3-hydroxy-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 87103100
[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
CID 162985905
(2-acetyloxy-3-hydroxypropyl) 2-hydroxyacetate
CID 58519918
[(2S)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 12-methyltridecanoate
CID 131802149
bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
CID 139033584
[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131802823
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate?
The IUPAC name of [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate (CID 85194769) is [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate?
The canonical SMILES for [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate is CC(C)=CC(=O)OCC(CO)OC(=O)CC(C)C.
What is the InChIKey of [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate?
The InChIKey is RCWWDGYRVMTSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h5,10-11,14H,6-8H2,1-4H3.
What are the key properties of [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate?
[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate has a molecular weight of 258.31 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 85194769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).