methyl 2-(3-hydroxypropoxy)-5-methylbenzoate

C12H16O4 — CID 110885047

IUPACmethyl 2-(3-hydroxypropoxy)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1OCCCO
InChIInChI=1S/C12H16O4/c1-9-4-5-11(16-7-3-6-13)10(8-9)12(14)15-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyZBQCPZFQTPYOJY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.54
Rot. Bonds5

About methyl 2-(3-hydroxypropoxy)-5-methylbenzoate

methyl 2-(3-hydroxypropoxy)-5-methylbenzoate (PubChem CID 110885047) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-(3-hydroxypropoxy)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxypropoxy)-5-methylbenzoate
PubChem CID110885047
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-(3-hydroxypropoxy)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1OCCCO
InChIInChI=1S/C12H16O4/c1-9-4-5-11(16-7-3-6-13)10(8-9)12(14)15-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyZBQCPZFQTPYOJY-UHFFFAOYSA-N
XLogP1.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate
CID 59878705
3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol
CID 98511673
3-(2-amino-4-methylphenoxy)propan-1-ol
CID 43349600
2-(2-fluoroethoxy)-5-methylbenzoic acid
CID 51357094
methyl 2-[(3-methoxyphenyl)methoxy]-5-methylbenzoate
CID 112828222
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846
methyl 3-(3-hydroxypropoxy)-5-methylthiophene-2-carboxylate
CID 75445322
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxypropoxy)-5-methylbenzoate?
The IUPAC name of methyl 2-(3-hydroxypropoxy)-5-methylbenzoate (CID 110885047) is methyl 2-(3-hydroxypropoxy)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(3-hydroxypropoxy)-5-methylbenzoate?
The canonical SMILES for methyl 2-(3-hydroxypropoxy)-5-methylbenzoate is COC(=O)c1cc(C)ccc1OCCCO.
What is the InChIKey of methyl 2-(3-hydroxypropoxy)-5-methylbenzoate?
The InChIKey is ZBQCPZFQTPYOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9-4-5-11(16-7-3-6-13)10(8-9)12(14)15-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-hydroxypropoxy)-5-methylbenzoate?
methyl 2-(3-hydroxypropoxy)-5-methylbenzoate has a molecular weight of 224.26 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxypropoxy)-5-methylbenzoate is sourced from PubChem (CID 110885047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).