3-prop-2-enyl-azacyclotetradecane-2,4-dione

C16H27NO2 — CID 67851804

IUPAC3-prop-2-enyl-azacyclotetradecane-2,4-dione
SMILESC=CCC1C(=O)CCCCCCCCCCNC1=O
InChIInChI=1S/C16H27NO2/c1-2-11-14-15(18)12-9-7-5-3-4-6-8-10-13-17-16(14)19/h2,14H,1,3-13H2,(H,17,19)
InChIKeyJVXXCNYITFDWHQ-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.39
Rot. Bonds2

About 3-prop-2-enyl-azacyclotetradecane-2,4-dione

3-prop-2-enyl-azacyclotetradecane-2,4-dione (PubChem CID 67851804) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-prop-2-enyl-azacyclotetradecane-2,4-dione.

Molecular Properties

Compound Name3-prop-2-enyl-azacyclotetradecane-2,4-dione
PubChem CID67851804
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-prop-2-enyl-azacyclotetradecane-2,4-dione
SMILESC=CCC1C(=O)CCCCCCCCCCNC1=O
InChIInChI=1S/C16H27NO2/c1-2-11-14-15(18)12-9-7-5-3-4-6-8-10-13-17-16(14)19/h2,14H,1,3-13H2,(H,17,19)
InChIKeyJVXXCNYITFDWHQ-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-prop-2-enyl-azacyclotetradecane-2,4-dione?
The IUPAC name of 3-prop-2-enyl-azacyclotetradecane-2,4-dione (CID 67851804) is 3-prop-2-enyl-azacyclotetradecane-2,4-dione.
What is the SMILES notation for 3-prop-2-enyl-azacyclotetradecane-2,4-dione?
The canonical SMILES for 3-prop-2-enyl-azacyclotetradecane-2,4-dione is C=CCC1C(=O)CCCCCCCCCCNC1=O.
What is the InChIKey of 3-prop-2-enyl-azacyclotetradecane-2,4-dione?
The InChIKey is JVXXCNYITFDWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-11-14-15(18)12-9-7-5-3-4-6-8-10-13-17-16(14)19/h2,14H,1,3-13H2,(H,17,19).
What are the key properties of 3-prop-2-enyl-azacyclotetradecane-2,4-dione?
3-prop-2-enyl-azacyclotetradecane-2,4-dione has a molecular weight of 265.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-azacyclotetradecane-2,4-dione is sourced from PubChem (CID 67851804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).