(7-amino-4-iminoheptyl) pentanoate

C12H24N2O2 — CID 174574696

IUPAC(7-amino-4-iminoheptyl) pentanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)CCCC
InChIInChI=1S/C12H24N2O2/c1-2-3-8-12(15)16-10-5-7-11(14)6-4-9-13/h14H,2-10,13H2,1H3/b14-11+
InChIKeyQQRRJDHOSUFCSF-SDNWHVSQSA-N
MW228.34 g/mol
LogP2.26
Rot. Bonds10

About (7-amino-4-iminoheptyl) pentanoate

(7-amino-4-iminoheptyl) pentanoate (PubChem CID 174574696) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (7-amino-4-iminoheptyl) pentanoate.

Molecular Properties

Compound Name(7-amino-4-iminoheptyl) pentanoate
PubChem CID174574696
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(7-amino-4-iminoheptyl) pentanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)CCCC
InChIInChI=1S/C12H24N2O2/c1-2-3-8-12(15)16-10-5-7-11(14)6-4-9-13/h14H,2-10,13H2,1H3/b14-11+
InChIKeyQQRRJDHOSUFCSF-SDNWHVSQSA-N
XLogP2.26
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-4-iminoheptyl) pentanoate?
The IUPAC name of (7-amino-4-iminoheptyl) pentanoate (CID 174574696) is (7-amino-4-iminoheptyl) pentanoate.
What is the SMILES notation for (7-amino-4-iminoheptyl) pentanoate?
The canonical SMILES for (7-amino-4-iminoheptyl) pentanoate is [H]/N=C(\CCCN)CCCOC(=O)CCCC.
What is the InChIKey of (7-amino-4-iminoheptyl) pentanoate?
The InChIKey is QQRRJDHOSUFCSF-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-3-8-12(15)16-10-5-7-11(14)6-4-9-13/h14H,2-10,13H2,1H3/b14-11+.
What are the key properties of (7-amino-4-iminoheptyl) pentanoate?
(7-amino-4-iminoheptyl) pentanoate has a molecular weight of 228.34 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4-iminoheptyl) pentanoate is sourced from PubChem (CID 174574696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).