methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate

C12H16O4 — CID 77231111

IUPACmethyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(CCCO)cc(C)c1O
InChIInChI=1S/C12H16O4/c1-8-6-9(4-3-5-13)7-10(11(8)14)12(15)16-2/h6-7,13-14H,3-5H2,1-2H3
InChIKeyMHUQSQSYVIOHEQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate

methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate (PubChem CID 77231111) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate
PubChem CID77231111
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(CCCO)cc(C)c1O
InChIInChI=1S/C12H16O4/c1-8-6-9(4-3-5-13)7-10(11(8)14)12(15)16-2/h6-7,13-14H,3-5H2,1-2H3
InChIKeyMHUQSQSYVIOHEQ-UHFFFAOYSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173
2-[[2-hydroxy-5-(3-hydroxypropyl)-3-methylphenyl]methyl]-4-(3-hydroxypropyl)-6-methylphenol
CID 58863008
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
CID 146627356
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
N-[4-(3-hydroxypropyl)-2,6-dimethylphenyl]formamide
CID 168944588
methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
CID 1211689
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 2-methyl-4-(4-oxopentyl)benzoate
CID 11128237
methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
CID 87968213
3-(4-amino-3,5-dimethylphenyl)propan-1-ol
CID 22472438
5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol
CID 158029369

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate?
The IUPAC name of methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate (CID 77231111) is methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate.
What is the SMILES notation for methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate?
The canonical SMILES for methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate is COC(=O)c1cc(CCCO)cc(C)c1O.
What is the InChIKey of methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate?
The InChIKey is MHUQSQSYVIOHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-6-9(4-3-5-13)7-10(11(8)14)12(15)16-2/h6-7,13-14H,3-5H2,1-2H3.
What are the key properties of methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate?
methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate has a molecular weight of 224.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-(3-hydroxypropyl)-3-methylbenzoate is sourced from PubChem (CID 77231111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).