ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one

C11H24N4O — CID 143632829

IUPACethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
SMILESCC.CC.CC(=O)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C7H12N4O.2C2H6/c1-5(12)4-7(2,3)6-8-10-11-9-6;2*1-2/h4H2,1-3H3,(H,8,9,10,11);2*1-2H3
InChIKeyOSEKATGAVMDCAB-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.51
Rot. Bonds3

About ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one

ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one (PubChem CID 143632829) has the molecular formula C11H24N4O and a molecular weight of 228.34 g/mol. Its IUPAC name is ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Nameethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
PubChem CID143632829
Molecular FormulaC11H24N4O
Molecular Weight228.34 g/mol
Exact Mass228.20
IUPAC Nameethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one
SMILESCC.CC.CC(=O)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C7H12N4O.2C2H6/c1-5(12)4-7(2,3)6-8-10-11-9-6;2*1-2/h4H2,1-3H3,(H,8,9,10,11);2*1-2H3
InChIKeyOSEKATGAVMDCAB-UHFFFAOYSA-N
XLogP2.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 11367221
3-methyl-1-(2H-tetrazol-5-yl)butan-2-one
CID 23540423
2-(2H-tetrazol-5-yl)pentan-3-one
CID 58062083
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 58128998
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentan-3-one
CID 58961047
3,3-dimethyl-4-(2H-tetrazol-5-yl)butan-2-one
CID 69535156
2-methyl-2-(2H-tetrazol-5-yl)pentan-3-one
CID 89112241
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanamide
CID 126627369
3,3,5-trimethyl-5-(2H-tetrazol-5-yl)hexan-2-one
CID 130250458
3,3-dimethyl-1-(2H-tetrazol-5-yl)butane-1,2-dione
CID 131977055
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-3-one
CID 137429439
3-methyl-3-(2H-tetrazol-5-yl)butan-2-one
CID 142910389

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The IUPAC name of ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one (CID 143632829) is ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one.
What is the SMILES notation for ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The canonical SMILES for ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one is CC.CC.CC(=O)CC(C)(C)c1nn[nH]n1.
What is the InChIKey of ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The InChIKey is OSEKATGAVMDCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O.2C2H6/c1-5(12)4-7(2,3)6-8-10-11-9-6;2*1-2/h4H2,1-3H3,(H,8,9,10,11);2*1-2H3.
What are the key properties of ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one?
ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one has a molecular weight of 228.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-4-(2H-tetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 143632829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).