propan-2-yl 7-aminoheptanoate

C10H21NO2 — CID 24629

IUPACpropan-2-yl 7-aminoheptanoate
SMILESCC(C)OC(=O)CCCCCCN
InChIInChI=1S/C10H21NO2/c1-9(2)13-10(12)7-5-3-4-6-8-11/h9H,3-8,11H2,1-2H3
InChIKeyKJADKQLSEANQSZ-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.85
Rot. Bonds7

About propan-2-yl 7-aminoheptanoate

propan-2-yl 7-aminoheptanoate (PubChem CID 24629) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is propan-2-yl 7-aminoheptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-aminoheptanoate
PubChem CID24629
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namepropan-2-yl 7-aminoheptanoate
SMILESCC(C)OC(=O)CCCCCCN
InChIInChI=1S/C10H21NO2/c1-9(2)13-10(12)7-5-3-4-6-8-11/h9H,3-8,11H2,1-2H3
InChIKeyKJADKQLSEANQSZ-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 propan-2-yl 7-aminoheptanoate?
The IUPAC name of propan-2-yl 7-aminoheptanoate (CID 24629) is propan-2-yl 7-aminoheptanoate.
What is the SMILES notation for propan-2-yl 7-aminoheptanoate?
The canonical SMILES for propan-2-yl 7-aminoheptanoate is CC(C)OC(=O)CCCCCCN.
What is the InChIKey of propan-2-yl 7-aminoheptanoate?
The InChIKey is KJADKQLSEANQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-9(2)13-10(12)7-5-3-4-6-8-11/h9H,3-8,11H2,1-2H3.
What are the key properties of propan-2-yl 7-aminoheptanoate?
propan-2-yl 7-aminoheptanoate has a molecular weight of 187.28 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-aminoheptanoate is sourced from PubChem (CID 24629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).