methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate

C13H18O3 — CID 129406914

IUPACmethyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
SMILESCCC[C@@H](O)c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C13H18O3/c1-4-5-12(14)11-7-6-10(8-9(11)2)13(15)16-3/h6-8,12,14H,4-5H2,1-3H3/t12-/m1/s1
InChIKeyDZVTUTDKXXCFJT-GFCCVEGCSA-N
MW222.28 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate

methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate (PubChem CID 129406914) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
PubChem CID129406914
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate
SMILESCCC[C@@H](O)c1ccc(C(=O)OC)cc1C
InChIInChI=1S/C13H18O3/c1-4-5-12(14)11-7-6-10(8-9(11)2)13(15)16-3/h6-8,12,14H,4-5H2,1-3H3/t12-/m1/s1
InChIKeyDZVTUTDKXXCFJT-GFCCVEGCSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642
methyl 3-methyl-4-(2-oxo-1-triethylsilylpropyl)benzoate
CID 174648144
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methoxybenzoate
CID 171866986
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate (CID 129406914) is methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate is CCC[C@@H](O)c1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate?
The InChIKey is DZVTUTDKXXCFJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-12(14)11-7-6-10(8-9(11)2)13(15)16-3/h6-8,12,14H,4-5H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate?
methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate has a molecular weight of 222.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-hydroxybutyl]-3-methylbenzoate is sourced from PubChem (CID 129406914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).