ethyl 7-aminoheptanoate

C9H19NO2 — CID 12777410

IUPACethyl 7-aminoheptanoate
SMILESCCOC(=O)CCCCCCN
InChIInChI=1S/C9H19NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8,10H2,1H3
InChIKeyVBPPJUXIEMSWDT-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.46
Rot. Bonds7

About ethyl 7-aminoheptanoate

ethyl 7-aminoheptanoate (PubChem CID 12777410) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl 7-aminoheptanoate.

Molecular Properties

Compound Nameethyl 7-aminoheptanoate
PubChem CID12777410
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl 7-aminoheptanoate
SMILESCCOC(=O)CCCCCCN
InChIInChI=1S/C9H19NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8,10H2,1H3
InChIKeyVBPPJUXIEMSWDT-UHFFFAOYSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.46
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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Related Compounds

8-Azaniumyloctanoate
CID 6994258
12-Azaniumyldodecanoate
CID 6997239
Methyl 6-aminohexanoate hydrochloride
CID 11499324
Ethyl 7-amino-2-(propanoylselanylmethyl)heptanoate
CID 66563223
Dodecyl 6-aminocaproate
CID 170251
Dodecyl 6-aminohexanoate;hydrochloride
CID 46887841
Ethyl 6-aminohexanoate
CID 406972
Methyl 6-aminohexanoate
CID 1810164
2-Aminoethyl dodecanoate
CID 414633
10-Azaniumyldecanoate
CID 2063379
11-Azaniumylundecanoate
CID 6995632
9-Azaniumylnonanoate
CID 36690094

Frequently Asked Questions

What is the IUPAC name of ethyl 7-aminoheptanoate?
The IUPAC name of ethyl 7-aminoheptanoate (CID 12777410) is ethyl 7-aminoheptanoate.
What is the SMILES notation for ethyl 7-aminoheptanoate?
The canonical SMILES for ethyl 7-aminoheptanoate is CCOC(=O)CCCCCCN.
What is the InChIKey of ethyl 7-aminoheptanoate?
The InChIKey is VBPPJUXIEMSWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8,10H2,1H3.
What are the key properties of ethyl 7-aminoheptanoate?
ethyl 7-aminoheptanoate has a molecular weight of 173.26 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-aminoheptanoate is sourced from PubChem (CID 12777410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).