methyl 2-aminooct-7-ynoate;hydrochloride

C9H16ClNO2 — CID 86635083

IUPACmethyl 2-aminooct-7-ynoate;hydrochloride
SMILESC#CCCCCC(N)C(=O)OC.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-3-4-5-6-7-8(10)9(11)12-2;/h1,8H,4-7,10H2,2H3;1H
InChIKeyMFHYOPWKSKNCIT-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.10
Rot. Bonds5

About methyl 2-aminooct-7-ynoate;hydrochloride

methyl 2-aminooct-7-ynoate;hydrochloride (PubChem CID 86635083) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is methyl 2-aminooct-7-ynoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-aminooct-7-ynoate;hydrochloride
PubChem CID86635083
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Namemethyl 2-aminooct-7-ynoate;hydrochloride
SMILESC#CCCCCC(N)C(=O)OC.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-3-4-5-6-7-8(10)9(11)12-2;/h1,8H,4-7,10H2,2H3;1H
InChIKeyMFHYOPWKSKNCIT-UHFFFAOYSA-N
XLogP1.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-aminooct-7-ynoate;hydrochloride?
The IUPAC name of methyl 2-aminooct-7-ynoate;hydrochloride (CID 86635083) is methyl 2-aminooct-7-ynoate;hydrochloride.
What is the SMILES notation for methyl 2-aminooct-7-ynoate;hydrochloride?
The canonical SMILES for methyl 2-aminooct-7-ynoate;hydrochloride is C#CCCCCC(N)C(=O)OC.Cl.
What is the InChIKey of methyl 2-aminooct-7-ynoate;hydrochloride?
The InChIKey is MFHYOPWKSKNCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-3-4-5-6-7-8(10)9(11)12-2;/h1,8H,4-7,10H2,2H3;1H.
What are the key properties of methyl 2-aminooct-7-ynoate;hydrochloride?
methyl 2-aminooct-7-ynoate;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminooct-7-ynoate;hydrochloride is sourced from PubChem (CID 86635083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).