1-aminohept-4-en-3-one

C7H13NO — CID 141202462

IUPAC1-aminohept-4-en-3-one
SMILESCCC=CC(=O)CCN
InChIInChI=1S/C7H13NO/c1-2-3-4-7(9)5-6-8/h3-4H,2,5-6,8H2,1H3
InChIKeyOZMFTDOJRMFZNX-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.87
Rot. Bonds4

About 1-aminohept-4-en-3-one

1-aminohept-4-en-3-one (PubChem CID 141202462) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-aminohept-4-en-3-one.

Molecular Properties

Compound Name1-aminohept-4-en-3-one
PubChem CID141202462
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-aminohept-4-en-3-one
SMILESCCC=CC(=O)CCN
InChIInChI=1S/C7H13NO/c1-2-3-4-7(9)5-6-8/h3-4H,2,5-6,8H2,1H3
InChIKeyOZMFTDOJRMFZNX-UHFFFAOYSA-N
XLogP0.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-aminohept-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-dec-7-ene-3,6-dione
CID 88902594
(E)-pent-2-enoic acid
CID 638122
pent-2-enoic acid;hydrochloride
CID 156883966
hexane;hex-3-en-2-one
CID 159035878
ethyl (Z)-pent-2-enoate
CID 11332473
2-aminoethyl pent-2-enoate;sulfuric acid
CID 174928511
1-amino-8-chlorooct-2-en-4-one
CID 174312735
carbamic acid;hex-3-ene
CID 175321124
carbamic acid;(Z)-hex-3-ene
CID 158256779
(E)-1-(2-methylphenyl)hex-3-en-2-one
CID 103454249
(E)-1-thiophen-3-ylhept-4-en-3-one
CID 103454342
pentasodium;pentakis((E)-pent-2-enoate)
CID 91885279

Frequently Asked Questions

What is the IUPAC name of 1-aminohept-4-en-3-one?
The IUPAC name of 1-aminohept-4-en-3-one (CID 141202462) is 1-aminohept-4-en-3-one.
What is the SMILES notation for 1-aminohept-4-en-3-one?
The canonical SMILES for 1-aminohept-4-en-3-one is CCC=CC(=O)CCN.
What is the InChIKey of 1-aminohept-4-en-3-one?
The InChIKey is OZMFTDOJRMFZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-2-3-4-7(9)5-6-8/h3-4H,2,5-6,8H2,1H3.
What are the key properties of 1-aminohept-4-en-3-one?
1-aminohept-4-en-3-one has a molecular weight of 127.19 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminohept-4-en-3-one is sourced from PubChem (CID 141202462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).