4,7-diaminoheptyl 2-oxopropanoate

C10H20N2O3 — CID 87299590

IUPAC4,7-diaminoheptyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCC(N)CCCN
InChIInChI=1S/C10H20N2O3/c1-8(13)10(14)15-7-3-5-9(12)4-2-6-11/h9H,2-7,11-12H2,1H3
InChIKeyLGRVCBAUJQQEJL-UHFFFAOYSA-N
MW216.28 g/mol
LogP-0.04
Rot. Bonds8

About 4,7-diaminoheptyl 2-oxopropanoate

4,7-diaminoheptyl 2-oxopropanoate (PubChem CID 87299590) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4,7-diaminoheptyl 2-oxopropanoate.

Molecular Properties

Compound Name4,7-diaminoheptyl 2-oxopropanoate
PubChem CID87299590
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name4,7-diaminoheptyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCC(N)CCCN
InChIInChI=1S/C10H20N2O3/c1-8(13)10(14)15-7-3-5-9(12)4-2-6-11/h9H,2-7,11-12H2,1H3
InChIKeyLGRVCBAUJQQEJL-UHFFFAOYSA-N
XLogP-0.04
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-diaminoheptyl 2-oxopropanoate?
The IUPAC name of 4,7-diaminoheptyl 2-oxopropanoate (CID 87299590) is 4,7-diaminoheptyl 2-oxopropanoate.
What is the SMILES notation for 4,7-diaminoheptyl 2-oxopropanoate?
The canonical SMILES for 4,7-diaminoheptyl 2-oxopropanoate is CC(=O)C(=O)OCCCC(N)CCCN.
What is the InChIKey of 4,7-diaminoheptyl 2-oxopropanoate?
The InChIKey is LGRVCBAUJQQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-8(13)10(14)15-7-3-5-9(12)4-2-6-11/h9H,2-7,11-12H2,1H3.
What are the key properties of 4,7-diaminoheptyl 2-oxopropanoate?
4,7-diaminoheptyl 2-oxopropanoate has a molecular weight of 216.28 g/mol, XLogP of -0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diaminoheptyl 2-oxopropanoate is sourced from PubChem (CID 87299590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).