methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate

C13H16O4 — CID 2300474

IUPACmethyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
SMILESC=CCOc1c(C)c(O)cc(C)c1C(=O)OC
InChIInChI=1S/C13H16O4/c1-5-6-17-12-9(3)10(14)7-8(2)11(12)13(15)16-4/h5,7,14H,1,6H2,2-4H3
InChIKeyIFKJTBJOBVVIER-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.36
Rot. Bonds4

About methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate

methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate (PubChem CID 2300474) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
PubChem CID2300474
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
SMILESC=CCOc1c(C)c(O)cc(C)c1C(=O)OC
InChIInChI=1S/C13H16O4/c1-5-6-17-12-9(3)10(14)7-8(2)11(12)13(15)16-4/h5,7,14H,1,6H2,2-4H3
InChIKeyIFKJTBJOBVVIER-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758
methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate
CID 168878572
methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate
CID 168878610
1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone
CID 58521102
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate
CID 142968349
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
CID 102014904
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate?
The IUPAC name of methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate (CID 2300474) is methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate.
What is the SMILES notation for methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate?
The canonical SMILES for methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate is C=CCOc1c(C)c(O)cc(C)c1C(=O)OC.
What is the InChIKey of methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate?
The InChIKey is IFKJTBJOBVVIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-6-17-12-9(3)10(14)7-8(2)11(12)13(15)16-4/h5,7,14H,1,6H2,2-4H3.
What are the key properties of methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate?
methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate has a molecular weight of 236.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate is sourced from PubChem (CID 2300474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).