methyl 3-hydroxy-4-(oxan-2-yl)benzoate

C13H16O4 — CID 14046868

IUPACmethyl 3-hydroxy-4-(oxan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCCCO2)c(O)c1
InChIInChI=1S/C13H16O4/c1-16-13(15)9-5-6-10(11(14)8-9)12-4-2-3-7-17-12/h5-6,8,12,14H,2-4,7H2,1H3
InChIKeySYCDJWBZUFGLPA-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.42
Rot. Bonds2

About methyl 3-hydroxy-4-(oxan-2-yl)benzoate

methyl 3-hydroxy-4-(oxan-2-yl)benzoate (PubChem CID 14046868) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(oxan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(oxan-2-yl)benzoate
PubChem CID14046868
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 3-hydroxy-4-(oxan-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCCCO2)c(O)c1
InChIInChI=1S/C13H16O4/c1-16-13(15)9-5-6-10(11(14)8-9)12-4-2-3-7-17-12/h5-6,8,12,14H,2-4,7H2,1H3
InChIKeySYCDJWBZUFGLPA-UHFFFAOYSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-oxan-2-yl]phenol
CID 92978074
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 2-chloro-6-(oxan-2-yl)pyridine-3-carboxylate
CID 178200817
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
2-(4,5,8-trimethoxynaphthalen-1-yl)oxane
CID 135036210
methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
CID 20824507
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
methyl 4-chloro-3-hydroxybenzoate
CID 11819787

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(oxan-2-yl)benzoate?
The IUPAC name of methyl 3-hydroxy-4-(oxan-2-yl)benzoate (CID 14046868) is methyl 3-hydroxy-4-(oxan-2-yl)benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-(oxan-2-yl)benzoate?
The canonical SMILES for methyl 3-hydroxy-4-(oxan-2-yl)benzoate is COC(=O)c1ccc(C2CCCCO2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-(oxan-2-yl)benzoate?
The InChIKey is SYCDJWBZUFGLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-13(15)9-5-6-10(11(14)8-9)12-4-2-3-7-17-12/h5-6,8,12,14H,2-4,7H2,1H3.
What are the key properties of methyl 3-hydroxy-4-(oxan-2-yl)benzoate?
methyl 3-hydroxy-4-(oxan-2-yl)benzoate has a molecular weight of 236.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(oxan-2-yl)benzoate is sourced from PubChem (CID 14046868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).