3-azido-7-methyloctanoic acid

C9H17N3O2 — CID 139971705

IUPAC3-azido-7-methyloctanoic acid
SMILESCC(C)CCCC(CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C9H17N3O2/c1-7(2)4-3-5-8(11-12-10)6-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyLWJUXCGMVKOSQH-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.97
Rot. Bonds7

About 3-azido-7-methyloctanoic acid

3-azido-7-methyloctanoic acid (PubChem CID 139971705) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-azido-7-methyloctanoic acid.

Molecular Properties

Compound Name3-azido-7-methyloctanoic acid
PubChem CID139971705
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name3-azido-7-methyloctanoic acid
SMILESCC(C)CCCC(CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C9H17N3O2/c1-7(2)4-3-5-8(11-12-10)6-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKeyLWJUXCGMVKOSQH-UHFFFAOYSA-N
XLogP2.97
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-10-methylundecanoic acid
CID 139971697
3-azidopentanedioic acid
CID 150148119
3-azido-6-phenylhexanoic acid
CID 139971707
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
6-azidodecanamide
CID 175969614
2-(5-methylhexyl)butanedioic acid
CID 174966499
sodium;hydride;6-methylheptanoic acid
CID 174475906
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
3-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138255
2-azidopropanoic acid
CID 14720889
1-azido-4-methylpentane
CID 58070777
3-methylbutanoic acid
CID 20849036

Frequently Asked Questions

What is the IUPAC name of 3-azido-7-methyloctanoic acid?
The IUPAC name of 3-azido-7-methyloctanoic acid (CID 139971705) is 3-azido-7-methyloctanoic acid.
What is the SMILES notation for 3-azido-7-methyloctanoic acid?
The canonical SMILES for 3-azido-7-methyloctanoic acid is CC(C)CCCC(CC(=O)O)N=[N+]=[N-].
What is the InChIKey of 3-azido-7-methyloctanoic acid?
The InChIKey is LWJUXCGMVKOSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-7(2)4-3-5-8(11-12-10)6-9(13)14/h7-8H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-azido-7-methyloctanoic acid?
3-azido-7-methyloctanoic acid has a molecular weight of 199.25 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-7-methyloctanoic acid is sourced from PubChem (CID 139971705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).