2,2-bis(2H-tetrazol-5-yl)tridecan-7-one

C15H26N8O — CID 91173697

IUPAC2,2-bis(2H-tetrazol-5-yl)tridecan-7-one
SMILESCCCCCCC(=O)CCCCC(C)(c1nn[nH]n1)c1nn[nH]n1
InChIInChI=1S/C15H26N8O/c1-3-4-5-6-9-12(24)10-7-8-11-15(2,13-16-20-21-17-13)14-18-22-23-19-14/h3-11H2,1-2H3,(H,16,17,20,21)(H,18,19,22,23)
InChIKeyPJHIYTGQPQTCHP-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.12
Rot. Bonds12

About 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one

2,2-bis(2H-tetrazol-5-yl)tridecan-7-one (PubChem CID 91173697) has the molecular formula C15H26N8O and a molecular weight of 334.43 g/mol. Its IUPAC name is 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one.

Molecular Properties

Compound Name2,2-bis(2H-tetrazol-5-yl)tridecan-7-one
PubChem CID91173697
Molecular FormulaC15H26N8O
Molecular Weight334.43 g/mol
Exact Mass334.22
IUPAC Name2,2-bis(2H-tetrazol-5-yl)tridecan-7-one
SMILESCCCCCCC(=O)CCCCC(C)(c1nn[nH]n1)c1nn[nH]n1
InChIInChI=1S/C15H26N8O/c1-3-4-5-6-9-12(24)10-7-8-11-15(2,13-16-20-21-17-13)14-18-22-23-19-14/h3-11H2,1-2H3,(H,16,17,20,21)(H,18,19,22,23)
InChIKeyPJHIYTGQPQTCHP-UHFFFAOYSA-N
XLogP2.12
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenyltridecan-7-one
CID 91284823
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
2,2-dimethyldodecan-5-one
CID 114970047
dodecan-5-one
CID 29771
17,17-bis(sulfanyl)tetracontane-16,25-dione
CID 91542557
ethene;tridecan-7-one
CID 159715360

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one?
The IUPAC name of 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one (CID 91173697) is 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one.
What is the SMILES notation for 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one?
The canonical SMILES for 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one is CCCCCCC(=O)CCCCC(C)(c1nn[nH]n1)c1nn[nH]n1.
What is the InChIKey of 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one?
The InChIKey is PJHIYTGQPQTCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N8O/c1-3-4-5-6-9-12(24)10-7-8-11-15(2,13-16-20-21-17-13)14-18-22-23-19-14/h3-11H2,1-2H3,(H,16,17,20,21)(H,18,19,22,23).
What are the key properties of 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one?
2,2-bis(2H-tetrazol-5-yl)tridecan-7-one has a molecular weight of 334.43 g/mol, XLogP of 2.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2H-tetrazol-5-yl)tridecan-7-one is sourced from PubChem (CID 91173697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).