[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate

C17H30O5 — CID 123701897

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(CC(C)C)C(C)C
InChIInChI=1S/C17H30O5/c1-11(2)8-17(7,13(5)6)16(20)22-10-14(18)9-21-15(19)12(3)4/h11,13-14,18H,3,8-10H2,1-2,4-7H3
InChIKeyNENHVYULZQBALJ-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.72
Rot. Bonds9

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 123701897) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID123701897
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(CC(C)C)C(C)C
InChIInChI=1S/C17H30O5/c1-11(2)8-17(7,13(5)6)16(20)22-10-14(18)9-21-15(19)12(3)4/h11,13-14,18H,3,8-10H2,1-2,4-7H3
InChIKeyNENHVYULZQBALJ-UHFFFAOYSA-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 [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 123701897) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate is C=C(C)C(=O)OCC(O)COC(=O)C(C)(CC(C)C)C(C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is NENHVYULZQBALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-11(2)8-17(7,13(5)6)16(20)22-10-14(18)9-21-15(19)12(3)4/h11,13-14,18H,3,8-10H2,1-2,4-7H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-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 [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123701897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).