5-[(E)-tetradec-1-enyl]-1,3-benzodioxole

C21H32O2 — CID 5319627

IUPAC5-[(E)-tetradec-1-enyl]-1,3-benzodioxole
SMILESCCCCCCCCCCCC/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(17-19)23-18-22-20/h13-17H,2-12,18H2,1H3/b14-13+
InChIKeyBEOIDMITODJMIC-BUHFOSPRSA-N
MW316.49 g/mol
LogP6.74
Rot. Bonds12

About 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole

5-[(E)-tetradec-1-enyl]-1,3-benzodioxole (PubChem CID 5319627) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-tetradec-1-enyl]-1,3-benzodioxole
PubChem CID5319627
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name5-[(E)-tetradec-1-enyl]-1,3-benzodioxole
SMILESCCCCCCCCCCCC/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(17-19)23-18-22-20/h13-17H,2-12,18H2,1H3/b14-13+
InChIKeyBEOIDMITODJMIC-BUHFOSPRSA-N
XLogP6.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole (CID 5319627) is 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole is CCCCCCCCCCCC/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole?
The InChIKey is BEOIDMITODJMIC-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(17-19)23-18-22-20/h13-17H,2-12,18H2,1H3/b14-13+.
What are the key properties of 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole?
5-[(E)-tetradec-1-enyl]-1,3-benzodioxole has a molecular weight of 316.49 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole is sourced from PubChem (CID 5319627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).