8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H34O4 — CID 174792974

IUPAC8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCCCCCCCCCCCC1=CC2OC1C1C(=O)OC(=O)C21
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-18-19(20(16)25-17)22(24)26-21(18)23/h15,17-20H,2-14H2,1H3
InChIKeyQKRZUJGYLMKLIU-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.10
Rot. Bonds13

About 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 174792974) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID174792974
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCCCCCCCCCCCC1=CC2OC1C1C(=O)OC(=O)C21
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-18-19(20(16)25-17)22(24)26-21(18)23/h15,17-20H,2-14H2,1H3
InChIKeyQKRZUJGYLMKLIU-UHFFFAOYSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 174792974) is 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCCCCCCCCCCCC1=CC2OC1C1C(=O)OC(=O)C21.
What is the InChIKey of 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QKRZUJGYLMKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-18-19(20(16)25-17)22(24)26-21(18)23/h15,17-20H,2-14H2,1H3.
What are the key properties of 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 362.51 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 174792974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).