4-formamidohexan-2-yl formate

C8H15NO3 — CID 20617665

IUPAC4-formamidohexan-2-yl formate
SMILESCCC(CC(C)OC=O)NC=O
InChIInChI=1S/C8H15NO3/c1-3-8(9-5-10)4-7(2)12-6-11/h5-8H,3-4H2,1-2H3,(H,9,10)
InChIKeyRHVMAQBUBHNTKD-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.46
Rot. Bonds7

About 4-formamidohexan-2-yl formate

4-formamidohexan-2-yl formate (PubChem CID 20617665) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-formamidohexan-2-yl formate.

Molecular Properties

Compound Name4-formamidohexan-2-yl formate
PubChem CID20617665
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-formamidohexan-2-yl formate
SMILESCCC(CC(C)OC=O)NC=O
InChIInChI=1S/C8H15NO3/c1-3-8(9-5-10)4-7(2)12-6-11/h5-8H,3-4H2,1-2H3,(H,9,10)
InChIKeyRHVMAQBUBHNTKD-UHFFFAOYSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formamidohexan-2-yl formate?
The IUPAC name of 4-formamidohexan-2-yl formate (CID 20617665) is 4-formamidohexan-2-yl formate.
What is the SMILES notation for 4-formamidohexan-2-yl formate?
The canonical SMILES for 4-formamidohexan-2-yl formate is CCC(CC(C)OC=O)NC=O.
What is the InChIKey of 4-formamidohexan-2-yl formate?
The InChIKey is RHVMAQBUBHNTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-8(9-5-10)4-7(2)12-6-11/h5-8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-formamidohexan-2-yl formate?
4-formamidohexan-2-yl formate has a molecular weight of 173.21 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamidohexan-2-yl formate is sourced from PubChem (CID 20617665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).