(3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione

C16H25NO3 — CID 138964639

IUPAC(3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione
SMILESCCC(C)/C1=C/C=C/C(=O)OCCCCCCNC1=O
InChIInChI=1S/C16H25NO3/c1-3-13(2)14-9-8-10-15(18)20-12-7-5-4-6-11-17-16(14)19/h8-10,13H,3-7,11-12H2,1-2H3,(H,17,19)/b10-8+,14-9-
InChIKeyBAHJQGJOYJTHBA-VMXBWBJUSA-N
MW279.38 g/mol
LogP2.75
Rot. Bonds2

About (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione

(3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione (PubChem CID 138964639) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione.

Molecular Properties

Compound Name(3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione
PubChem CID138964639
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione
SMILESCCC(C)/C1=C/C=C/C(=O)OCCCCCCNC1=O
InChIInChI=1S/C16H25NO3/c1-3-13(2)14-9-8-10-15(18)20-12-7-5-4-6-11-17-16(14)19/h8-10,13H,3-7,11-12H2,1-2H3,(H,17,19)/b10-8+,14-9-
InChIKeyBAHJQGJOYJTHBA-VMXBWBJUSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione?
The IUPAC name of (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione (CID 138964639) is (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione.
What is the SMILES notation for (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione?
The canonical SMILES for (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione is CCC(C)/C1=C/C=C/C(=O)OCCCCCCNC1=O.
What is the InChIKey of (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione?
The InChIKey is BAHJQGJOYJTHBA-VMXBWBJUSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-13(2)14-9-8-10-15(18)20-12-7-5-4-6-11-17-16(14)19/h8-10,13H,3-7,11-12H2,1-2H3,(H,17,19)/b10-8+,14-9-.
What are the key properties of (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione?
(3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione has a molecular weight of 279.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-butan-2-yl-1-oxa-8-azacyclotetradeca-3,5-diene-2,7-dione is sourced from PubChem (CID 138964639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).