but-2-enyl 2-(methoxymethyl)benzoate

C13H16O3 — CID 76861630

IUPACbut-2-enyl 2-(methoxymethyl)benzoate
SMILESCC=CCOC(=O)c1ccccc1COC
InChIInChI=1S/C13H16O3/c1-3-4-9-16-13(14)12-8-6-5-7-11(12)10-15-2/h3-8H,9-10H2,1-2H3
InChIKeyUDBHIGSZEHKVBN-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.57
Rot. Bonds5

About but-2-enyl 2-(methoxymethyl)benzoate

but-2-enyl 2-(methoxymethyl)benzoate (PubChem CID 76861630) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is but-2-enyl 2-(methoxymethyl)benzoate.

Molecular Properties

Compound Namebut-2-enyl 2-(methoxymethyl)benzoate
PubChem CID76861630
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebut-2-enyl 2-(methoxymethyl)benzoate
SMILESCC=CCOC(=O)c1ccccc1COC
InChIInChI=1S/C13H16O3/c1-3-4-9-16-13(14)12-8-6-5-7-11(12)10-15-2/h3-8H,9-10H2,1-2H3
InChIKeyUDBHIGSZEHKVBN-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(methoxymethyl)benzoate
CID 78862382
[(E)-but-2-enyl] naphthalene-1-carboxylate
CID 15424069
1-O-[(E)-but-2-enyl] 2-O-trimethylsilyl benzene-1,2-dicarboxylate
CID 91735844
[(E)-but-2-enyl] benzoate
CID 5352600
(6-methyl-3-pyridinyl)methyl 2-(methoxymethyl)benzoate
CID 75386087
2-(methoxymethyl)-N-methylbenzamide
CID 60753373
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55563291
2-[2-(methoxymethyl)phenyl]benzamide
CID 130398791
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
2-[(E)-but-2-enyl]benzoic acid
CID 11217549
N,2-bis(methoxymethyl)benzamide
CID 91153220

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 2-(methoxymethyl)benzoate?
The IUPAC name of but-2-enyl 2-(methoxymethyl)benzoate (CID 76861630) is but-2-enyl 2-(methoxymethyl)benzoate.
What is the SMILES notation for but-2-enyl 2-(methoxymethyl)benzoate?
The canonical SMILES for but-2-enyl 2-(methoxymethyl)benzoate is CC=CCOC(=O)c1ccccc1COC.
What is the InChIKey of but-2-enyl 2-(methoxymethyl)benzoate?
The InChIKey is UDBHIGSZEHKVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-9-16-13(14)12-8-6-5-7-11(12)10-15-2/h3-8H,9-10H2,1-2H3.
What are the key properties of but-2-enyl 2-(methoxymethyl)benzoate?
but-2-enyl 2-(methoxymethyl)benzoate has a molecular weight of 220.27 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 2-(methoxymethyl)benzoate is sourced from PubChem (CID 76861630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).