(3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid

C10H19NO2 — CID 53241290

IUPAC(3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid
SMILESC=CC[C@@H](C)CC(CN)CC(=O)O
InChIInChI=1S/C10H19NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h3,8-9H,1,4-7,11H2,2H3,(H,12,13)/t8-,9?/m1/s1
InChIKeyYAMOPJPIJYQIGY-VEDVMXKPSA-N
MW185.27 g/mol
LogP1.64
Rot. Bonds7

About (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid

(3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid (PubChem CID 53241290) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid.

Molecular Properties

Compound Name(3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid
PubChem CID53241290
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid
SMILESC=CC[C@@H](C)CC(CN)CC(=O)O
InChIInChI=1S/C10H19NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h3,8-9H,1,4-7,11H2,2H3,(H,12,13)/t8-,9?/m1/s1
InChIKeyYAMOPJPIJYQIGY-VEDVMXKPSA-N
XLogP1.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid?
The IUPAC name of (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid (CID 53241290) is (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid.
What is the SMILES notation for (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid?
The canonical SMILES for (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid is C=CC[C@@H](C)CC(CN)CC(=O)O.
What is the InChIKey of (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid?
The InChIKey is YAMOPJPIJYQIGY-VEDVMXKPSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h3,8-9H,1,4-7,11H2,2H3,(H,12,13)/t8-,9?/m1/s1.
What are the key properties of (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid?
(3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid has a molecular weight of 185.27 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid is sourced from PubChem (CID 53241290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).