2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one

C14H26N4O — CID 145132749

IUPAC2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one
SMILESCC(C)C(=O)CC(C)(C)CC(C)(C)Cc1nn[nH]n1
InChIInChI=1S/C14H26N4O/c1-10(2)11(19)7-13(3,4)9-14(5,6)8-12-15-17-18-16-12/h10H,7-9H2,1-6H3,(H,15,16,17,18)
InChIKeyIWIGAUMSTMIUHP-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.80
Rot. Bonds7

About 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one

2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one (PubChem CID 145132749) has the molecular formula C14H26N4O and a molecular weight of 266.39 g/mol. Its IUPAC name is 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one.

Molecular Properties

Compound Name2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one
PubChem CID145132749
Molecular FormulaC14H26N4O
Molecular Weight266.39 g/mol
Exact Mass266.21
IUPAC Name2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one
SMILESCC(C)C(=O)CC(C)(C)CC(C)(C)Cc1nn[nH]n1
InChIInChI=1S/C14H26N4O/c1-10(2)11(19)7-13(3,4)9-14(5,6)8-12-15-17-18-16-12/h10H,7-9H2,1-6H3,(H,15,16,17,18)
InChIKeyIWIGAUMSTMIUHP-UHFFFAOYSA-N
XLogP2.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2H-tetrazol-5-ylmethyl)cyclohexan-1-one
CID 135085935
2,12-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
2,12-dimethyl-1,12-bis(2H-tetrazol-5-yl)tridecan-7-one
CID 69670855
1,2-bis(2H-tetrazol-5-yl)dodecane-5,8-dione
CID 69987289

Frequently Asked Questions

What is the IUPAC name of 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one?
The IUPAC name of 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one (CID 145132749) is 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one.
What is the SMILES notation for 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one?
The canonical SMILES for 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one is CC(C)C(=O)CC(C)(C)CC(C)(C)Cc1nn[nH]n1.
What is the InChIKey of 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one?
The InChIKey is IWIGAUMSTMIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O/c1-10(2)11(19)7-13(3,4)9-14(5,6)8-12-15-17-18-16-12/h10H,7-9H2,1-6H3,(H,15,16,17,18).
What are the key properties of 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one?
2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one has a molecular weight of 266.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,7,7-pentamethyl-8-(2H-tetrazol-5-yl)octan-3-one is sourced from PubChem (CID 145132749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).