4,7-diaminoheptyl propanoate

C10H22N2O2 — CID 87299467

IUPAC4,7-diaminoheptyl propanoate
SMILESCCC(=O)OCCCC(N)CCCN
InChIInChI=1S/C10H22N2O2/c1-2-10(13)14-8-4-6-9(12)5-3-7-11/h9H,2-8,11-12H2,1H3
InChIKeyRLKFJHLQWQRVTE-UHFFFAOYSA-N
MW202.30 g/mol
LogP0.79
Rot. Bonds8

About 4,7-diaminoheptyl propanoate

4,7-diaminoheptyl propanoate (PubChem CID 87299467) has the molecular formula C10H22N2O2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4,7-diaminoheptyl propanoate.

Molecular Properties

Compound Name4,7-diaminoheptyl propanoate
PubChem CID87299467
Molecular FormulaC10H22N2O2
Molecular Weight202.30 g/mol
Exact Mass202.17
IUPAC Name4,7-diaminoheptyl propanoate
SMILESCCC(=O)OCCCC(N)CCCN
InChIInChI=1S/C10H22N2O2/c1-2-10(13)14-8-4-6-9(12)5-3-7-11/h9H,2-8,11-12H2,1H3
InChIKeyRLKFJHLQWQRVTE-UHFFFAOYSA-N
XLogP0.79
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4,7-diaminoheptyl propanoate?
The IUPAC name of 4,7-diaminoheptyl propanoate (CID 87299467) is 4,7-diaminoheptyl propanoate.
What is the SMILES notation for 4,7-diaminoheptyl propanoate?
The canonical SMILES for 4,7-diaminoheptyl propanoate is CCC(=O)OCCCC(N)CCCN.
What is the InChIKey of 4,7-diaminoheptyl propanoate?
The InChIKey is RLKFJHLQWQRVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2/c1-2-10(13)14-8-4-6-9(12)5-3-7-11/h9H,2-8,11-12H2,1H3.
What are the key properties of 4,7-diaminoheptyl propanoate?
4,7-diaminoheptyl propanoate has a molecular weight of 202.30 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diaminoheptyl propanoate is sourced from PubChem (CID 87299467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).