[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate

C17H28O5 — CID 58288669

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)21-12-15(18)13-22-17(20)14(2)3/h4,15,18H,1-2,5-13H2,3H3
InChIKeyPQPHLSHVDGJSJG-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.93
Rot. Bonds13

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate (PubChem CID 58288669) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate
PubChem CID58288669
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)21-12-15(18)13-22-17(20)14(2)3/h4,15,18H,1-2,5-13H2,3H3
InChIKeyPQPHLSHVDGJSJG-UHFFFAOYSA-N
XLogP2.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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] dec-9-enoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate (CID 58288669) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate is C=CCCCCCCCC(=O)OCC(O)COC(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate?
The InChIKey is PQPHLSHVDGJSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-5-6-7-8-9-10-11-16(19)21-12-15(18)13-22-17(20)14(2)3/h4,15,18H,1-2,5-13H2,3H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate has a molecular weight of 312.41 g/mol, XLogP of 2.93, 13 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] dec-9-enoate is sourced from PubChem (CID 58288669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).