5-hept-6-enyl-1,3-benzodioxole

C14H18O2 — CID 18786525

IUPAC5-hept-6-enyl-1,3-benzodioxole
SMILESC=CCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O2/c1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13/h2,8-10H,1,3-7,11H2
InChIKeySJDILKRQZSMKNN-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.70
Rot. Bonds6

About 5-hept-6-enyl-1,3-benzodioxole

5-hept-6-enyl-1,3-benzodioxole (PubChem CID 18786525) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-hept-6-enyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-hept-6-enyl-1,3-benzodioxole
PubChem CID18786525
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name5-hept-6-enyl-1,3-benzodioxole
SMILESC=CCCCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O2/c1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13/h2,8-10H,1,3-7,11H2
InChIKeySJDILKRQZSMKNN-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-dec-9-enyl-2,3-dihydro-1,4-benzodioxine
CID 18786561
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
2-[4-(1,3-benzodioxol-5-yl)butylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 123688422

Frequently Asked Questions

What is the IUPAC name of 5-hept-6-enyl-1,3-benzodioxole?
The IUPAC name of 5-hept-6-enyl-1,3-benzodioxole (CID 18786525) is 5-hept-6-enyl-1,3-benzodioxole.
What is the SMILES notation for 5-hept-6-enyl-1,3-benzodioxole?
The canonical SMILES for 5-hept-6-enyl-1,3-benzodioxole is C=CCCCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-hept-6-enyl-1,3-benzodioxole?
The InChIKey is SJDILKRQZSMKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13/h2,8-10H,1,3-7,11H2.
What are the key properties of 5-hept-6-enyl-1,3-benzodioxole?
5-hept-6-enyl-1,3-benzodioxole has a molecular weight of 218.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hept-6-enyl-1,3-benzodioxole is sourced from PubChem (CID 18786525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).