methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate

C10H18N4O2 — CID 23598790

IUPACmethyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate
SMILESCOC(=O)C(Cc1nnnn1C)CC(C)C
InChIInChI=1S/C10H18N4O2/c1-7(2)5-8(10(15)16-4)6-9-11-12-13-14(9)3/h7-8H,5-6H2,1-4H3
InChIKeyZBHGOUMFFZUKDC-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.59
Rot. Bonds5

About methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate

methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate (PubChem CID 23598790) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate
PubChem CID23598790
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Namemethyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate
SMILESCOC(=O)C(Cc1nnnn1C)CC(C)C
InChIInChI=1S/C10H18N4O2/c1-7(2)5-8(10(15)16-4)6-9-11-12-13-14(9)3/h7-8H,5-6H2,1-4H3
InChIKeyZBHGOUMFFZUKDC-UHFFFAOYSA-N
XLogP0.59
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate (CID 23598790) is methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate is COC(=O)C(Cc1nnnn1C)CC(C)C.
What is the InChIKey of methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate?
The InChIKey is ZBHGOUMFFZUKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-7(2)5-8(10(15)16-4)6-9-11-12-13-14(9)3/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate?
methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate has a molecular weight of 226.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate is sourced from PubChem (CID 23598790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).