7-amino-2-methylheptanoic acid

C8H17NO2 — CID 86079080

IUPAC7-amino-2-methylheptanoic acid
SMILESCC(CCCCCN)C(=O)O
InChIInChI=1S/C8H17NO2/c1-7(8(10)11)5-3-2-4-6-9/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyXVQDVRNIYADDSU-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.23
Rot. Bonds6

About 7-amino-2-methylheptanoic acid

7-amino-2-methylheptanoic acid (PubChem CID 86079080) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 7-amino-2-methylheptanoic acid.

Molecular Properties

Compound Name7-amino-2-methylheptanoic acid
PubChem CID86079080
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name7-amino-2-methylheptanoic acid
SMILESCC(CCCCCN)C(=O)O
InChIInChI=1S/C8H17NO2/c1-7(8(10)11)5-3-2-4-6-9/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyXVQDVRNIYADDSU-UHFFFAOYSA-N
XLogP1.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methylheptanoic acid?
The IUPAC name of 7-amino-2-methylheptanoic acid (CID 86079080) is 7-amino-2-methylheptanoic acid.
What is the SMILES notation for 7-amino-2-methylheptanoic acid?
The canonical SMILES for 7-amino-2-methylheptanoic acid is CC(CCCCCN)C(=O)O.
What is the InChIKey of 7-amino-2-methylheptanoic acid?
The InChIKey is XVQDVRNIYADDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(8(10)11)5-3-2-4-6-9/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 7-amino-2-methylheptanoic acid?
7-amino-2-methylheptanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methylheptanoic acid is sourced from PubChem (CID 86079080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).