2-methyl-4-propoxypenta-1,4-dien-3-one

C9H14O2 — CID 101461880

IUPAC2-methyl-4-propoxypenta-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C)OCCC
InChIInChI=1S/C9H14O2/c1-5-6-11-8(4)9(10)7(2)3/h2,4-6H2,1,3H3
InChIKeyZWFBSZLJPPSACR-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds5

About 2-methyl-4-propoxypenta-1,4-dien-3-one

2-methyl-4-propoxypenta-1,4-dien-3-one (PubChem CID 101461880) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-methyl-4-propoxypenta-1,4-dien-3-one.

Molecular Properties

Compound Name2-methyl-4-propoxypenta-1,4-dien-3-one
PubChem CID101461880
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-methyl-4-propoxypenta-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C)OCCC
InChIInChI=1S/C9H14O2/c1-5-6-11-8(4)9(10)7(2)3/h2,4-6H2,1,3H3
InChIKeyZWFBSZLJPPSACR-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
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 2-methyl-4-propoxypenta-1,4-dien-3-one?
The IUPAC name of 2-methyl-4-propoxypenta-1,4-dien-3-one (CID 101461880) is 2-methyl-4-propoxypenta-1,4-dien-3-one.
What is the SMILES notation for 2-methyl-4-propoxypenta-1,4-dien-3-one?
The canonical SMILES for 2-methyl-4-propoxypenta-1,4-dien-3-one is C=C(C)C(=O)C(=C)OCCC.
What is the InChIKey of 2-methyl-4-propoxypenta-1,4-dien-3-one?
The InChIKey is ZWFBSZLJPPSACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-6-11-8(4)9(10)7(2)3/h2,4-6H2,1,3H3.
What are the key properties of 2-methyl-4-propoxypenta-1,4-dien-3-one?
2-methyl-4-propoxypenta-1,4-dien-3-one has a molecular weight of 154.21 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propoxypenta-1,4-dien-3-one is sourced from PubChem (CID 101461880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).