[(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate

C17H30O5 — CID 10781576

IUPAC[(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)=CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C
InChIInChI=1S/C17H30O5/c1-11(2)7-16(19)21-10-14(9-18)22-17(20)8-15(12(3)4)13(5)6/h7,12-15,18H,8-10H2,1-6H3/t14-/m0/s1
InChIKeyNSMIQJLUXOZAMR-AWEZNQCLSA-N
MW314.42 g/mol
LogP2.72
Rot. Bonds9

About [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate

[(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate (PubChem CID 10781576) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate
PubChem CID10781576
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name[(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)=CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C
InChIInChI=1S/C17H30O5/c1-11(2)7-16(19)21-10-14(9-18)22-17(20)8-15(12(3)4)13(5)6/h7,12-15,18H,8-10H2,1-6H3/t14-/m0/s1
InChIKeyNSMIQJLUXOZAMR-AWEZNQCLSA-N
XLogP2.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate (CID 10781576) is [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate is CC(C)=CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is NSMIQJLUXOZAMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H30O5/c1-11(2)7-16(19)21-10-14(9-18)22-17(20)8-15(12(3)4)13(5)6/h7,12-15,18H,8-10H2,1-6H3/t14-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate?
[(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 314.42 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 10781576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).