3-methylidene-7-prop-2-enyl-1,5-benzodioxepine

C13H14O2 — CID 10910586

IUPAC3-methylidene-7-prop-2-enyl-1,5-benzodioxepine
SMILESC=CCc1ccc2c(c1)OCC(=C)CO2
InChIInChI=1S/C13H14O2/c1-3-4-11-5-6-12-13(7-11)15-9-10(2)8-14-12/h3,5-7H,1-2,4,8-9H2
InChIKeyBOVGHIXVRUKDIH-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.74
Rot. Bonds2

About 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine

3-methylidene-7-prop-2-enyl-1,5-benzodioxepine (PubChem CID 10910586) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine.

Molecular Properties

Compound Name3-methylidene-7-prop-2-enyl-1,5-benzodioxepine
PubChem CID10910586
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name3-methylidene-7-prop-2-enyl-1,5-benzodioxepine
SMILESC=CCc1ccc2c(c1)OCC(=C)CO2
InChIInChI=1S/C13H14O2/c1-3-4-11-5-6-12-13(7-11)15-9-10(2)8-14-12/h3,5-7H,1-2,4,8-9H2
InChIKeyBOVGHIXVRUKDIH-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-prop-2-enyl-2,3,6,7-tetrahydro-1,8,4,5-benzodioxadithiecine
CID 163664812
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
2-(chloromethyl)-5-prop-2-enyl-1,3-benzodioxole
CID 154260196
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
6-dec-9-enyl-2,3-dihydro-1,4-benzodioxine
CID 18786561
8,9,17,18,26,27,35,36,44,45-decamethyl-4,13,22,31,40-pentamethylidene-2,6,11,15,20,24,29,33,38,42-decaoxahexacyclo[41.2.2.27,10.216,19.225,28.234,37]pentapentaconta-1(45),7,9,16,18,25,27,34,36,43,46,48,50,52,54-pentadecaene
CID 101066722
5-[1-(2-methoxy-5-prop-2-enylphenyl)ethyl]-1,3-benzodioxole
CID 175742785
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545
2-fluoro-1-methyl-4-prop-2-enylbenzene
CID 2759034
1-chloro-2-methyl-4-prop-2-enylbenzene
CID 2757698

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine?
The IUPAC name of 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine (CID 10910586) is 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine.
What is the SMILES notation for 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine?
The canonical SMILES for 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine is C=CCc1ccc2c(c1)OCC(=C)CO2.
What is the InChIKey of 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine?
The InChIKey is BOVGHIXVRUKDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-4-11-5-6-12-13(7-11)15-9-10(2)8-14-12/h3,5-7H,1-2,4,8-9H2.
What are the key properties of 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine?
3-methylidene-7-prop-2-enyl-1,5-benzodioxepine has a molecular weight of 202.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-7-prop-2-enyl-1,5-benzodioxepine is sourced from PubChem (CID 10910586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).