[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate

C19H32O7 — CID 153294117

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C19H32O7/c1-6-19(4,5)18(23)24-11-9-7-8-10-16(21)25-12-15(20)13-26-17(22)14(2)3/h15,20H,2,6-13H2,1,3-5H3
InChIKeyDDRABRVAYHSKIV-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.55
Rot. Bonds13

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate (PubChem CID 153294117) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
PubChem CID153294117
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C19H32O7/c1-6-19(4,5)18(23)24-11-9-7-8-10-16(21)25-12-15(20)13-26-17(22)14(2)3/h15,20H,2,6-13H2,1,3-5H3
InChIKeyDDRABRVAYHSKIV-UHFFFAOYSA-N
XLogP2.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate (CID 153294117) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate is C=C(C)C(=O)OCC(O)COC(=O)CCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate?
The InChIKey is DDRABRVAYHSKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O7/c1-6-19(4,5)18(23)24-11-9-7-8-10-16(21)25-12-15(20)13-26-17(22)14(2)3/h15,20H,2,6-13H2,1,3-5H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate has a molecular weight of 372.46 g/mol, XLogP of 2.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate is sourced from PubChem (CID 153294117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).