1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one

C9H12O2 — CID 131339559

IUPAC1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one
SMILESO=C(C=C(O)C1CC1)C1CC1
InChIInChI=1S/C9H12O2/c10-8(6-1-2-6)5-9(11)7-3-4-7/h5-7,10H,1-4H2
InChIKeyJOZBGIPYBIBOQP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds3

About 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one

1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one (PubChem CID 131339559) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one
PubChem CID131339559
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one
SMILESO=C(C=C(O)C1CC1)C1CC1
InChIInChI=1S/C9H12O2/c10-8(6-1-2-6)5-9(11)7-3-4-7/h5-7,10H,1-4H2
InChIKeyJOZBGIPYBIBOQP-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one?
The IUPAC name of 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one (CID 131339559) is 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one?
The canonical SMILES for 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one is O=C(C=C(O)C1CC1)C1CC1.
What is the InChIKey of 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one?
The InChIKey is JOZBGIPYBIBOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-8(6-1-2-6)5-9(11)7-3-4-7/h5-7,10H,1-4H2.
What are the key properties of 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one?
1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopropyl-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 131339559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).