but-2-en-2-yloxymethyl 4-hydroxybenzoate

C12H14O4 — CID 150947897

IUPACbut-2-en-2-yloxymethyl 4-hydroxybenzoate
SMILESCC=C(C)OCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C12H14O4/c1-3-9(2)15-8-16-12(14)10-4-6-11(13)7-5-10/h3-7,13H,8H2,1-2H3
InChIKeyLJLMWECBSMBWFU-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.45
Rot. Bonds4

About but-2-en-2-yloxymethyl 4-hydroxybenzoate

but-2-en-2-yloxymethyl 4-hydroxybenzoate (PubChem CID 150947897) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is but-2-en-2-yloxymethyl 4-hydroxybenzoate.

Molecular Properties

Compound Namebut-2-en-2-yloxymethyl 4-hydroxybenzoate
PubChem CID150947897
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namebut-2-en-2-yloxymethyl 4-hydroxybenzoate
SMILESCC=C(C)OCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C12H14O4/c1-3-9(2)15-8-16-12(14)10-4-6-11(13)7-5-10/h3-7,13H,8H2,1-2H3
InChIKeyLJLMWECBSMBWFU-UHFFFAOYSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl 4-hydroxybenzoate
CID 58114704
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
3-methylbut-3-enyl 4-hydroxybenzoate
CID 118490878
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
2-[(2E,4E)-hexa-2,4-dienoyl]oxyethyl 4-hydroxybenzoate
CID 174381920
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549

Frequently Asked Questions

What is the IUPAC name of but-2-en-2-yloxymethyl 4-hydroxybenzoate?
The IUPAC name of but-2-en-2-yloxymethyl 4-hydroxybenzoate (CID 150947897) is but-2-en-2-yloxymethyl 4-hydroxybenzoate.
What is the SMILES notation for but-2-en-2-yloxymethyl 4-hydroxybenzoate?
The canonical SMILES for but-2-en-2-yloxymethyl 4-hydroxybenzoate is CC=C(C)OCOC(=O)c1ccc(O)cc1.
What is the InChIKey of but-2-en-2-yloxymethyl 4-hydroxybenzoate?
The InChIKey is LJLMWECBSMBWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-9(2)15-8-16-12(14)10-4-6-11(13)7-5-10/h3-7,13H,8H2,1-2H3.
What are the key properties of but-2-en-2-yloxymethyl 4-hydroxybenzoate?
but-2-en-2-yloxymethyl 4-hydroxybenzoate has a molecular weight of 222.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-en-2-yloxymethyl 4-hydroxybenzoate is sourced from PubChem (CID 150947897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).