1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one

C13H22N4O2 — CID 167810079

IUPAC1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one
SMILESCCC/C=C/CCn1nnn(C2CCOCC2)c1=O
InChIInChI=1S/C13H22N4O2/c1-2-3-4-5-6-9-16-13(18)17(15-14-16)12-7-10-19-11-8-12/h4-5,12H,2-3,6-11H2,1H3/b5-4+
InChIKeyLTYNVDWJPDWZGR-SNAWJCMRSA-N
MW266.34 g/mol
LogP1.54
Rot. Bonds6

About 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one

1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one (PubChem CID 167810079) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one.

Molecular Properties

Compound Name1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one
PubChem CID167810079
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one
SMILESCCC/C=C/CCn1nnn(C2CCOCC2)c1=O
InChIInChI=1S/C13H22N4O2/c1-2-3-4-5-6-9-16-13(18)17(15-14-16)12-7-10-19-11-8-12/h4-5,12H,2-3,6-11H2,1H3/b5-4+
InChIKeyLTYNVDWJPDWZGR-SNAWJCMRSA-N
XLogP1.54
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one?
The IUPAC name of 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one (CID 167810079) is 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one.
What is the SMILES notation for 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one?
The canonical SMILES for 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one is CCC/C=C/CCn1nnn(C2CCOCC2)c1=O.
What is the InChIKey of 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one?
The InChIKey is LTYNVDWJPDWZGR-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-2-3-4-5-6-9-16-13(18)17(15-14-16)12-7-10-19-11-8-12/h4-5,12H,2-3,6-11H2,1H3/b5-4+.
What are the key properties of 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one?
1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one has a molecular weight of 266.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hept-3-enyl]-4-(oxan-4-yl)tetrazol-5-one is sourced from PubChem (CID 167810079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).