(Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one

C12H23NO2 — CID 20617792

IUPAC(Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one
SMILESCC(O)CN/C(=C\C(=O)C(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)11(13-7-10(5)14)6-12(15)9(3)4/h6,8-10,13-14H,7H2,1-5H3/b11-6-
InChIKeyZEZCQOIQZGLLLG-WDZFZDKYSA-N
MW213.32 g/mol
LogP1.72
Rot. Bonds6

About (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one

(Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one (PubChem CID 20617792) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name(Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one
PubChem CID20617792
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one
SMILESCC(O)CN/C(=C\C(=O)C(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)11(13-7-10(5)14)6-12(15)9(3)4/h6,8-10,13-14H,7H2,1-5H3/b11-6-
InChIKeyZEZCQOIQZGLLLG-WDZFZDKYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one?
The IUPAC name of (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one (CID 20617792) is (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one.
What is the SMILES notation for (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one?
The canonical SMILES for (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one is CC(O)CN/C(=C\C(=O)C(C)C)C(C)C.
What is the InChIKey of (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one?
The InChIKey is ZEZCQOIQZGLLLG-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8(2)11(13-7-10(5)14)6-12(15)9(3)4/h6,8-10,13-14H,7H2,1-5H3/b11-6-.
What are the key properties of (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one?
(Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one has a molecular weight of 213.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(2-hydroxypropylamino)-2,6-dimethylhept-4-en-3-one is sourced from PubChem (CID 20617792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).