(Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one

C12H23NO — CID 118213570

IUPAC(Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one
SMILESC/C=C\CC(=O)[C@H](C)NCCC(C)C
InChIInChI=1S/C12H23NO/c1-5-6-7-12(14)11(4)13-9-8-10(2)3/h5-6,10-11,13H,7-9H2,1-4H3/b6-5-/t11-/m0/s1
InChIKeyLEOSRCIIWHQJMS-GZTOBOFZSA-N
MW197.32 g/mol
LogP2.55
Rot. Bonds7

About (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one

(Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one (PubChem CID 118213570) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one.

Molecular Properties

Compound Name(Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one
PubChem CID118213570
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one
SMILESC/C=C\CC(=O)[C@H](C)NCCC(C)C
InChIInChI=1S/C12H23NO/c1-5-6-7-12(14)11(4)13-9-8-10(2)3/h5-6,10-11,13H,7-9H2,1-4H3/b6-5-/t11-/m0/s1
InChIKeyLEOSRCIIWHQJMS-GZTOBOFZSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one?
The IUPAC name of (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one (CID 118213570) is (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one.
What is the SMILES notation for (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one?
The canonical SMILES for (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one is C/C=C\CC(=O)[C@H](C)NCCC(C)C.
What is the InChIKey of (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one?
The InChIKey is LEOSRCIIWHQJMS-GZTOBOFZSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-6-7-12(14)11(4)13-9-8-10(2)3/h5-6,10-11,13H,7-9H2,1-4H3/b6-5-/t11-/m0/s1.
What are the key properties of (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one?
(Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-(3-methylbutylamino)hept-5-en-3-one is sourced from PubChem (CID 118213570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).