methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate

C14H18O3 — CID 117340452

IUPACmethyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(CC2(O)CC2)c1
InChIInChI=1S/C14H18O3/c1-9-6-11(13(15)17-3)7-12(10(9)2)8-14(16)4-5-14/h6-7,16H,4-5,8H2,1-3H3
InChIKeyJAWIZQCMYDJGFX-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.16
Rot. Bonds3

About methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate

methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate (PubChem CID 117340452) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate
PubChem CID117340452
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(CC2(O)CC2)c1
InChIInChI=1S/C14H18O3/c1-9-6-11(13(15)17-3)7-12(10(9)2)8-14(16)4-5-14/h6-7,16H,4-5,8H2,1-3H3
InChIKeyJAWIZQCMYDJGFX-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117338680
methyl 3-(1-aminocyclopropyl)-4,5-dimethylbenzoate
CID 117312519
methyl 3-[1-(aminomethyl)cyclohexyl]-4,5-dimethylbenzoate
CID 117440938
6-[(1-hydroxycyclopropyl)methyl]-2-methoxy-3,4-dimethylphenol
CID 117318324
methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate
CID 117383572
1-[(5-chloro-3-methoxy-2,4-dimethylphenyl)methyl]cyclopropan-1-ol
CID 117354215
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
CID 117414716
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate
CID 117342899
dimethyl 5-[(4-hydroxyoxan-4-yl)methoxy]benzene-1,3-dicarboxylate
CID 167836282

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate (CID 117340452) is methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(CC2(O)CC2)c1.
What is the InChIKey of methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate?
The InChIKey is JAWIZQCMYDJGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-6-11(13(15)17-3)7-12(10(9)2)8-14(16)4-5-14/h6-7,16H,4-5,8H2,1-3H3.
What are the key properties of methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate?
methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate has a molecular weight of 234.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate is sourced from PubChem (CID 117340452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).