5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one

C12H23NO2 — CID 72589790

IUPAC5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one
SMILESCC(CO)NC(=CC(=O)C(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)11(13-10(5)7-14)6-12(15)9(3)4/h6,8-10,13-14H,7H2,1-5H3
InChIKeyYRZRFMVJXZQDRO-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.72
Rot. Bonds6

About 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one

5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one (PubChem CID 72589790) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one
PubChem CID72589790
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one
SMILESCC(CO)NC(=CC(=O)C(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-8(2)11(13-10(5)7-14)6-12(15)9(3)4/h6,8-10,13-14H,7H2,1-5H3
InChIKeyYRZRFMVJXZQDRO-UHFFFAOYSA-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 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one?
The IUPAC name of 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one (CID 72589790) is 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one.
What is the SMILES notation for 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one?
The canonical SMILES for 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one is CC(CO)NC(=CC(=O)C(C)C)C(C)C.
What is the InChIKey of 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one?
The InChIKey is YRZRFMVJXZQDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8(2)11(13-10(5)7-14)6-12(15)9(3)4/h6,8-10,13-14H,7H2,1-5H3.
What are the key properties of 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one?
5-(1-hydroxypropan-2-ylamino)-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 5-(1-hydroxypropan-2-ylamino)-2,6-dimethylhept-4-en-3-one is sourced from PubChem (CID 72589790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).