[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate

C21H22O5 — CID 91122512

IUPAC[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate
SMILESC=C(C)COCC(O)COC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C21H22O5/c1-15(2)12-25-13-17(22)14-26-21(24)19-11-7-6-10-18(19)20(23)16-8-4-3-5-9-16/h3-11,17,22H,1,12-14H2,2H3
InChIKeyKOGZEYPJXUSBIH-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.03
Rot. Bonds9

About [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate

[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate (PubChem CID 91122512) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate
PubChem CID91122512
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate
SMILESC=C(C)COCC(O)COC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C21H22O5/c1-15(2)12-25-13-17(22)14-26-21(24)19-11-7-6-10-18(19)20(23)16-8-4-3-5-9-16/h3-11,17,22H,1,12-14H2,2H3
InChIKeyKOGZEYPJXUSBIH-UHFFFAOYSA-N
XLogP3.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-hydroxyhexyl 2-benzoylbenzoate
CID 155068883
(2-hydroxy-2-iodoethyl) 2-benzoylbenzoate
CID 152866313
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
1-[2-hydroxy-3-(2-methylprop-2-enoxy)propoxy]-3-(2-methylprop-2-enoxy)propan-2-ol
CID 87094768
[2-(ethylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621635
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
amino 2-benzoylbenzoate
CID 19737509
2-methylprop-2-enyl 2-sulfanylbenzoate
CID 139918623
1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 87264086
1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 174428946
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]butanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-benzoylbenzoate
CID 158797658

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate (CID 91122512) is [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate is C=C(C)COCC(O)COC(=O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate?
The InChIKey is KOGZEYPJXUSBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-15(2)12-25-13-17(22)14-26-21(24)19-11-7-6-10-18(19)20(23)16-8-4-3-5-9-16/h3-11,17,22H,1,12-14H2,2H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate?
[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate has a molecular weight of 354.40 g/mol, XLogP of 3.03, 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-enoxy)propyl] 2-benzoylbenzoate is sourced from PubChem (CID 91122512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).