[1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate

C21H38O5 — CID 85230186

IUPAC[1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(=CC(=O)OCC(CO)OC(=O)CC(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H38O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h9,13-17,19,22H,10-12H2,1-8H3
InChIKeyJLTZLRHEIAWUHD-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.99
Rot. Bonds11

About [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate

[1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate (PubChem CID 85230186) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate
PubChem CID85230186
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name[1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(=CC(=O)OCC(CO)OC(=O)CC(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H38O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h9,13-17,19,22H,10-12H2,1-8H3
InChIKeyJLTZLRHEIAWUHD-UHFFFAOYSA-N
XLogP3.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.99
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-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate
CID 85194769
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
[3-hydroxy-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 87103100
[3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate
CID 15702329
(2-acetyloxy-3-hydroxypropyl) 2-hydroxyacetate
CID 58519918
(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate
CID 162881509
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)-3-hydroxy-2-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
CID 131802831
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
CID 131802145
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 22-methyltricosanoate
CID 131802313
[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131802507

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate (CID 85230186) is [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate is CC(C)C(=CC(=O)OCC(CO)OC(=O)CC(C(C)C)C(C)C)C(C)C.
What is the InChIKey of [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is JLTZLRHEIAWUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h9,13-17,19,22H,10-12H2,1-8H3.
What are the key properties of [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate?
[1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 370.53 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 85230186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).