1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione

C20H26N4O3 — CID 57208035

IUPAC1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione
SMILESCCCC(=O)C=CC(=O)CCCOc1c(C)cc(-c2nnn(C)n2)cc1C
InChIInChI=1S/C20H26N4O3/c1-5-7-17(25)9-10-18(26)8-6-11-27-19-14(2)12-16(13-15(19)3)20-21-23-24(4)22-20/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyLYQSIHWCQNRQAD-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.15
Rot. Bonds10

About 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione

1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione (PubChem CID 57208035) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione
PubChem CID57208035
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione
SMILESCCCC(=O)C=CC(=O)CCCOc1c(C)cc(-c2nnn(C)n2)cc1C
InChIInChI=1S/C20H26N4O3/c1-5-7-17(25)9-10-18(26)8-6-11-27-19-14(2)12-16(13-15(19)3)20-21-23-24(4)22-20/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyLYQSIHWCQNRQAD-UHFFFAOYSA-N
XLogP3.15
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione?
The IUPAC name of 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione (CID 57208035) is 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione.
What is the SMILES notation for 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione?
The canonical SMILES for 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione is CCCC(=O)C=CC(=O)CCCOc1c(C)cc(-c2nnn(C)n2)cc1C.
What is the InChIKey of 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione?
The InChIKey is LYQSIHWCQNRQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-5-7-17(25)9-10-18(26)8-6-11-27-19-14(2)12-16(13-15(19)3)20-21-23-24(4)22-20/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione?
1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione has a molecular weight of 370.45 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]dec-5-ene-4,7-dione is sourced from PubChem (CID 57208035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).