5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid

C22H39N5O3 — CID 169260430

IUPAC5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid
SMILESC=C(CC(CC(=O)Nc1nn[nH]n1)C(=O)O)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C22H39N5O3/c1-14(22(9,10)21(7,8)13-20(5,6)19(2,3)4)11-15(17(29)30)12-16(28)23-18-24-26-27-25-18/h15H,1,11-13H2,2-10H3,(H,29,30)(H2,23,24,25,26,27,28)
InChIKeyBEHAXEATIMZFQR-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.69
Rot. Bonds10

About 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid

5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid (PubChem CID 169260430) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid.

Molecular Properties

Compound Name5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid
PubChem CID169260430
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid
SMILESC=C(CC(CC(=O)Nc1nn[nH]n1)C(=O)O)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C
InChIInChI=1S/C22H39N5O3/c1-14(22(9,10)21(7,8)13-20(5,6)19(2,3)4)11-15(17(29)30)12-16(28)23-18-24-26-27-25-18/h15H,1,11-13H2,2-10H3,(H,29,30)(H2,23,24,25,26,27,28)
InChIKeyBEHAXEATIMZFQR-UHFFFAOYSA-N
XLogP4.69
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid?
The IUPAC name of 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid (CID 169260430) is 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid.
What is the SMILES notation for 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid?
The canonical SMILES for 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid is C=C(CC(CC(=O)Nc1nn[nH]n1)C(=O)O)C(C)(C)C(C)(C)CC(C)(C)C(C)(C)C.
What is the InChIKey of 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid?
The InChIKey is BEHAXEATIMZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3/c1-14(22(9,10)21(7,8)13-20(5,6)19(2,3)4)11-15(17(29)30)12-16(28)23-18-24-26-27-25-18/h15H,1,11-13H2,2-10H3,(H,29,30)(H2,23,24,25,26,27,28).
What are the key properties of 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid?
5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid has a molecular weight of 421.59 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,8,8,9,9-octamethyl-4-methylidene-2-[2-oxo-2-(2H-tetrazol-5-ylamino)ethyl]decanoic acid is sourced from PubChem (CID 169260430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).