2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate

C21H26O5 — CID 90945172

IUPAC2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate
SMILESCC(C)COC(=O)c1ccc(Cc2ccccc2OC(O)C(C)O)cc1
InChIInChI=1S/C21H26O5/c1-14(2)13-25-21(24)17-10-8-16(9-11-17)12-18-6-4-5-7-19(18)26-20(23)15(3)22/h4-11,14-15,20,22-23H,12-13H2,1-3H3
InChIKeyLHWIZSCFQCTRGM-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.17
Rot. Bonds8

About 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate

2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate (PubChem CID 90945172) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate
PubChem CID90945172
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate
SMILESCC(C)COC(=O)c1ccc(Cc2ccccc2OC(O)C(C)O)cc1
InChIInChI=1S/C21H26O5/c1-14(2)13-25-21(24)17-10-8-16(9-11-17)12-18-6-4-5-7-19(18)26-20(23)15(3)22/h4-11,14-15,20,22-23H,12-13H2,1-3H3
InChIKeyLHWIZSCFQCTRGM-UHFFFAOYSA-N
XLogP3.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 22380592
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2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
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2-methylpropyl 4-aminobenzoate
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2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
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CID 91735835

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate?
The IUPAC name of 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate (CID 90945172) is 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate is CC(C)COC(=O)c1ccc(Cc2ccccc2OC(O)C(C)O)cc1.
What is the InChIKey of 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate?
The InChIKey is LHWIZSCFQCTRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-14(2)13-25-21(24)17-10-8-16(9-11-17)12-18-6-4-5-7-19(18)26-20(23)15(3)22/h4-11,14-15,20,22-23H,12-13H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate?
2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate has a molecular weight of 358.43 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate is sourced from PubChem (CID 90945172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).