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

C21H38O5 — CID 10678150

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

[(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate (PubChem CID 10678150) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate
• PubChem CID: 10678150
• Molecular Formula: C21H38O5
• Molecular Weight: 370.53 g/mol
• Exact Mass: 370.27
• IUPAC Name: [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate
• SMILES: CC(C)C(=CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C)C(C)C
• InChI: 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/t17-/m0/s1
• InChIKey: JLTZLRHEIAWUHD-KRWDZBQOSA-N
• XLogP: 3.99
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.53
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate?

The IUPAC name of [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate (CID 10678150) is [(2S)-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 [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate?

The canonical SMILES for [(2S)-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)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C)C(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate?

The InChIKey is JLTZLRHEIAWUHD-KRWDZBQOSA-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/t17-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropan-2-yl] 4-methyl-3-propan-2-ylpentanoate?

[(2S)-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 [(2S)-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 10678150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).