methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate

C13H16O5 — CID 117383572

IUPACmethyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CC2(O)CC2)c(O)cc1OC
InChIInChI=1S/C13H16O5/c1-17-11-6-10(14)8(7-13(16)3-4-13)5-9(11)12(15)18-2/h5-6,14,16H,3-4,7H2,1-2H3
InChIKeyPTEGFPSXTWACMW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.25
Rot. Bonds4

About methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate

methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate (PubChem CID 117383572) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate
PubChem CID117383572
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CC2(O)CC2)c(O)cc1OC
InChIInChI=1S/C13H16O5/c1-17-11-6-10(14)8(7-13(16)3-4-13)5-9(11)12(15)18-2/h5-6,14,16H,3-4,7H2,1-2H3
InChIKeyPTEGFPSXTWACMW-UHFFFAOYSA-N
XLogP1.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-5-(2-hydroxyethyl)-2-methoxybenzoate
CID 117325036
2,4-dihydroxy-5-[(1-hydroxycyclopropyl)methyl]benzoic acid
CID 117321380
methyl 5-(1-aminocyclopentyl)-4-hydroxy-2-methoxybenzoate
CID 117417003
4-fluoro-2-[(1-hydroxycyclopropyl)methyl]-6-methoxyphenol
CID 117302776
3-[(1-hydroxycyclopropyl)methyl]-4-methoxyphenol
CID 117284575
methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
CID 58236464
methyl 4-hydroxy-2-methoxy-5-(2-methylpyrrolidin-2-yl)benzoate
CID 117417258
methyl 3-[(1-hydroxycyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117340452
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 117424095
2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
CID 117388428
methyl 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methoxybenzoate
CID 117428591

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate (CID 117383572) is methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate is COC(=O)c1cc(CC2(O)CC2)c(O)cc1OC.
What is the InChIKey of methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate?
The InChIKey is PTEGFPSXTWACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-17-11-6-10(14)8(7-13(16)3-4-13)5-9(11)12(15)18-2/h5-6,14,16H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate?
methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate has a molecular weight of 252.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate is sourced from PubChem (CID 117383572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).