[(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate

C17H30O5 — CID 10615186

IUPAC[(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate
SMILESCC(C)CC(=O)OC[C@H](CO)OC(=O)C=C(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/h8,11-14,18H,7,9-10H2,1-6H3/t14-/m0/s1
InChIKeyWZTJTDWMNKHJMP-AWEZNQCLSA-N
MW314.42 g/mol
LogP2.72
Rot. Bonds9

About [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate

[(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate (PubChem CID 10615186) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate
PubChem CID10615186
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name[(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate
SMILESCC(C)CC(=O)OC[C@H](CO)OC(=O)C=C(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/h8,11-14,18H,7,9-10H2,1-6H3/t14-/m0/s1
InChIKeyWZTJTDWMNKHJMP-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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Related Compounds

3-Isopropyl-4-methyl-pentanoic acid 3-hydroxy-2-(3-methyl-but-2-enoyloxy)-propyl ester
CID 10087009
3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-isopropyl-4-methyl-pentanoyloxy)-ethyl ester
CID 10451826
3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-methyl-but-2-enoyloxy)-propyl ester
CID 10519195
3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-isopropyl-4-methyl-pentanoyloxy)-propyl ester
CID 10678150
3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-methyl-butyryloxy)-propyl ester
CID 10686747
3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-isopropyl-4-methyl-pent-2-enoyloxy)-ethyl ester
CID 10761551
3-Isopropyl-4-methyl-pentanoic acid 1-hydroxymethyl-2-(3-methyl-but-2-enoyloxy)-ethyl ester
CID 10781576
3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-methyl-but-2-enoyloxy)-ethyl ester
CID 10852594
Koshikalide
CID 139585071
3-Methyl-but-2-enoic acid 3-hydroxy-2-(3-methyl-butyryloxy)-propyl ester
CID 10582504
3-Methyl-but-2-enoic acid 1-hydroxymethyl-2-(3-methyl-butyryloxy)-ethyl ester
CID 10706357
[(2S)-3-acetyloxy-2-hydroxypropyl] (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 21588864

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate?
The IUPAC name of [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate (CID 10615186) is [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate?
The canonical SMILES for [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate is CC(C)CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate?
The InChIKey is WZTJTDWMNKHJMP-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/h8,11-14,18H,7,9-10H2,1-6H3/t14-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate?
[(2S)-1-hydroxy-3-(3-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate 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-methylbutanoyloxy)propan-2-yl] 4-methyl-3-propan-2-ylpent-2-enoate is sourced from PubChem (CID 10615186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).