11-undecyl-5H-benzo[d][1,3]benzodioxocine

C25H34O2 — CID 102512718

IUPAC11-undecyl-5H-benzo[d][1,3]benzodioxocine
SMILESCCCCCCCCCCCC1Oc2ccccc2Cc2ccccc2O1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-19-25-26-23-17-13-11-15-21(23)20-22-16-12-14-18-24(22)27-25/h11-18,25H,2-10,19-20H2,1H3
InChIKeyCVPSWPHYQXXAHP-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.30
Rot. Bonds10

About 11-undecyl-5H-benzo[d][1,3]benzodioxocine

11-undecyl-5H-benzo[d][1,3]benzodioxocine (PubChem CID 102512718) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 11-undecyl-5H-benzo[d][1,3]benzodioxocine.

Molecular Properties

Compound Name11-undecyl-5H-benzo[d][1,3]benzodioxocine
PubChem CID102512718
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name11-undecyl-5H-benzo[d][1,3]benzodioxocine
SMILESCCCCCCCCCCCC1Oc2ccccc2Cc2ccccc2O1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-19-25-26-23-17-13-11-15-21(23)20-22-16-12-14-18-24(22)27-25/h11-18,25H,2-10,19-20H2,1H3
InChIKeyCVPSWPHYQXXAHP-UHFFFAOYSA-N
XLogP7.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.30
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 11-undecyl-5H-benzo[d][1,3]benzodioxocine?
The IUPAC name of 11-undecyl-5H-benzo[d][1,3]benzodioxocine (CID 102512718) is 11-undecyl-5H-benzo[d][1,3]benzodioxocine.
What is the SMILES notation for 11-undecyl-5H-benzo[d][1,3]benzodioxocine?
The canonical SMILES for 11-undecyl-5H-benzo[d][1,3]benzodioxocine is CCCCCCCCCCCC1Oc2ccccc2Cc2ccccc2O1.
What is the InChIKey of 11-undecyl-5H-benzo[d][1,3]benzodioxocine?
The InChIKey is CVPSWPHYQXXAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-19-25-26-23-17-13-11-15-21(23)20-22-16-12-14-18-24(22)27-25/h11-18,25H,2-10,19-20H2,1H3.
What are the key properties of 11-undecyl-5H-benzo[d][1,3]benzodioxocine?
11-undecyl-5H-benzo[d][1,3]benzodioxocine has a molecular weight of 366.55 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-undecyl-5H-benzo[d][1,3]benzodioxocine is sourced from PubChem (CID 102512718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).