methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate

C14H18O4 — CID 168878572

IUPACmethyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate
SMILESC=CCCOc1cc(C)c(C(=O)OC)c(O)c1C
InChIInChI=1S/C14H18O4/c1-5-6-7-18-11-8-9(2)12(14(16)17-4)13(15)10(11)3/h5,8,15H,1,6-7H2,2-4H3
InChIKeyKYIFWLHEGNUVKY-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.75
Rot. Bonds5

About methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate

methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate (PubChem CID 168878572) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate
PubChem CID168878572
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate
SMILESC=CCCOc1cc(C)c(C(=O)OC)c(O)c1C
InChIInChI=1S/C14H18O4/c1-5-6-7-18-11-8-9(2)12(14(16)17-4)13(15)10(11)3/h5,8,15H,1,6-7H2,2-4H3
InChIKeyKYIFWLHEGNUVKY-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hepta-1,6-dien-4-yloxy-2-hydroxy-3,6-dimethylbenzoate
CID 168878610
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
CID 2300474
2-but-3-enoxy-4,6-dimethylpyridine-3-carboxylic acid
CID 61003821
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758
4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 177152774
methyl 4-[[1-(2,4-dimethylphenyl)triazol-4-yl]methoxy]-2-hydroxy-3,6-dimethylbenzoate
CID 163323133
methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate
CID 104699175
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
methyl 3-hydroxy-2,4-dimethyl-6-[(E)-prop-1-enoxy]benzoate
CID 13303029
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660

Frequently Asked Questions

What is the IUPAC name of methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate?
The IUPAC name of methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate (CID 168878572) is methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate.
What is the SMILES notation for methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate?
The canonical SMILES for methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate is C=CCCOc1cc(C)c(C(=O)OC)c(O)c1C.
What is the InChIKey of methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate?
The InChIKey is KYIFWLHEGNUVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-6-7-18-11-8-9(2)12(14(16)17-4)13(15)10(11)3/h5,8,15H,1,6-7H2,2-4H3.
What are the key properties of methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate?
methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate has a molecular weight of 250.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-but-3-enoxy-2-hydroxy-3,6-dimethylbenzoate is sourced from PubChem (CID 168878572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).