but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C14H16O4 — CID 71900581

IUPACbut-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC=CCOC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16O4/c1-2-3-7-18-14(15)11-5-6-12-13(10-11)17-9-4-8-16-12/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyKKVJWRONTKTGSX-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.58
Rot. Bonds3

About but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 71900581) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Namebut-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID71900581
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namebut-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC=CCOC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16O4/c1-2-3-7-18-14(15)11-5-6-12-13(10-11)17-9-4-8-16-12/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyKKVJWRONTKTGSX-UHFFFAOYSA-N
XLogP2.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100306
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
but-2-enyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate
CID 76878419
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
[2-(N-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 43026537
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 71900581) is but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is CC=CCOC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is KKVJWRONTKTGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-7-18-14(15)11-5-6-12-13(10-11)17-9-4-8-16-12/h2-3,5-6,10H,4,7-9H2,1H3.
What are the key properties of but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 71900581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).