7-(propan-2-ylamino)hept-1-en-4-one

C10H19NO — CID 116558076

IUPAC7-(propan-2-ylamino)hept-1-en-4-one
SMILESC=CCC(=O)CCCNC(C)C
InChIInChI=1S/C10H19NO/c1-4-6-10(12)7-5-8-11-9(2)3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyKDMPMFLMGKTCSQ-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.91
Rot. Bonds7

About 7-(propan-2-ylamino)hept-1-en-4-one

7-(propan-2-ylamino)hept-1-en-4-one (PubChem CID 116558076) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 7-(propan-2-ylamino)hept-1-en-4-one.

Molecular Properties

Compound Name7-(propan-2-ylamino)hept-1-en-4-one
PubChem CID116558076
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name7-(propan-2-ylamino)hept-1-en-4-one
SMILESC=CCC(=O)CCCNC(C)C
InChIInChI=1S/C10H19NO/c1-4-6-10(12)7-5-8-11-9(2)3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyKDMPMFLMGKTCSQ-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-methylnon-1-en-4-one
CID 116659508
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
1-methoxy-5-(propan-2-ylamino)pentan-2-one
CID 116558145
dec-9-ene-2,7-dione
CID 12569346
2-methyl-6-(propan-2-ylamino)hex-1-en-3-one
CID 116558170
1,7-bis(propan-2-ylamino)heptan-2-one
CID 87627017
1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one
CID 106736244
N-(2-methylpropyl)-4-(propan-2-ylamino)butanamide
CID 60850925
N-(2-oxobutyl)-4-(propan-2-ylamino)butanamide
CID 126587174
1-(propan-2-ylamino)heptan-3-one
CID 116556374
N-butyl-4-(propan-2-ylamino)butanamide
CID 60851986
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401

Frequently Asked Questions

What is the IUPAC name of 7-(propan-2-ylamino)hept-1-en-4-one?
The IUPAC name of 7-(propan-2-ylamino)hept-1-en-4-one (CID 116558076) is 7-(propan-2-ylamino)hept-1-en-4-one.
What is the SMILES notation for 7-(propan-2-ylamino)hept-1-en-4-one?
The canonical SMILES for 7-(propan-2-ylamino)hept-1-en-4-one is C=CCC(=O)CCCNC(C)C.
What is the InChIKey of 7-(propan-2-ylamino)hept-1-en-4-one?
The InChIKey is KDMPMFLMGKTCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-4-6-10(12)7-5-8-11-9(2)3/h4,9,11H,1,5-8H2,2-3H3.
What are the key properties of 7-(propan-2-ylamino)hept-1-en-4-one?
7-(propan-2-ylamino)hept-1-en-4-one has a molecular weight of 169.27 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(propan-2-ylamino)hept-1-en-4-one is sourced from PubChem (CID 116558076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).