4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one

C13H24N4O — CID 123762078

IUPAC4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one
SMILESCCC(C)(CC(C)=O)CC(C)(C)Cc1nn[nH]n1
InChIInChI=1S/C13H24N4O/c1-6-13(5,7-10(2)18)9-12(3,4)8-11-14-16-17-15-11/h6-9H2,1-5H3,(H,14,15,16,17)
InChIKeySNPJONPEOQTBIU-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.55
Rot. Bonds7

About 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one

4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one (PubChem CID 123762078) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one.

Molecular Properties

Compound Name4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one
PubChem CID123762078
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one
SMILESCCC(C)(CC(C)=O)CC(C)(C)Cc1nn[nH]n1
InChIInChI=1S/C13H24N4O/c1-6-13(5,7-10(2)18)9-12(3,4)8-11-14-16-17-15-11/h6-9H2,1-5H3,(H,14,15,16,17)
InChIKeySNPJONPEOQTBIU-UHFFFAOYSA-N
XLogP2.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2H-tetrazol-5-ylmethyl)cyclohexan-1-one
CID 135085935
2,2,12,12-tetramethyl-1,13-bis(2H-tetrazol-5-yl)tridecane-5,9-dione
CID 20631076
2,2,14,14-tetramethyl-1,15-bis(2H-tetrazol-5-yl)pentadecane-6,10-dione
CID 23431344
2,12-dimethyl-2,12-bis(2H-tetrazol-5-yl)tridecan-7-one
CID 23431373
2,2,11,11-tetramethyl-1,12-bis(2H-tetrazol-5-yl)dodecane-5,8-dione
CID 23431414
3,3,12,12-tetramethyl-1,14-bis(2H-tetrazol-5-yl)tetradecane-6,9-dione
CID 23431445
17-(2H-tetrazol-5-yl)heptadecan-2-one
CID 57817745
4,4-dimethyl-1-(2H-tetrazol-5-yl)pentan-2-one
CID 58128998
6,8-bis(2H-tetrazol-5-ylmethyl)tridecan-7-one
CID 67204705
16-(2H-tetrazol-5-yl)hexadecan-2-one
CID 68231981
18-(2H-tetrazol-5-yl)octadecan-2-one
CID 68232172
2,11-dimethyl-1,2-bis(2H-tetrazol-5-yl)dodecane-5,8-dione
CID 69537823

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one?
The IUPAC name of 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one (CID 123762078) is 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one.
What is the SMILES notation for 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one?
The canonical SMILES for 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one is CCC(C)(CC(C)=O)CC(C)(C)Cc1nn[nH]n1.
What is the InChIKey of 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one?
The InChIKey is SNPJONPEOQTBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-6-13(5,7-10(2)18)9-12(3,4)8-11-14-16-17-15-11/h6-9H2,1-5H3,(H,14,15,16,17).
What are the key properties of 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one?
4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one has a molecular weight of 252.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,6,6-trimethyl-7-(2H-tetrazol-5-yl)heptan-2-one is sourced from PubChem (CID 123762078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).