1-prop-2-enoxyhex-3-yn-2-one

C9H12O2 — CID 25224042

IUPAC1-prop-2-enoxyhex-3-yn-2-one
SMILESC=CCOCC(=O)C#CCC
InChIInChI=1S/C9H12O2/c1-3-5-6-9(10)8-11-7-4-2/h4H,2-3,7-8H2,1H3
InChIKeyHSGVDAVIDPAUPZ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.17
Rot. Bonds4

About 1-prop-2-enoxyhex-3-yn-2-one

1-prop-2-enoxyhex-3-yn-2-one (PubChem CID 25224042) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-prop-2-enoxyhex-3-yn-2-one.

Molecular Properties

Compound Name1-prop-2-enoxyhex-3-yn-2-one
PubChem CID25224042
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-prop-2-enoxyhex-3-yn-2-one
SMILESC=CCOCC(=O)C#CCC
InChIInChI=1S/C9H12O2/c1-3-5-6-9(10)8-11-7-4-2/h4H,2-3,7-8H2,1H3
InChIKeyHSGVDAVIDPAUPZ-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxyhex-3-yn-2-one?
The IUPAC name of 1-prop-2-enoxyhex-3-yn-2-one (CID 25224042) is 1-prop-2-enoxyhex-3-yn-2-one.
What is the SMILES notation for 1-prop-2-enoxyhex-3-yn-2-one?
The canonical SMILES for 1-prop-2-enoxyhex-3-yn-2-one is C=CCOCC(=O)C#CCC.
What is the InChIKey of 1-prop-2-enoxyhex-3-yn-2-one?
The InChIKey is HSGVDAVIDPAUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-6-9(10)8-11-7-4-2/h4H,2-3,7-8H2,1H3.
What are the key properties of 1-prop-2-enoxyhex-3-yn-2-one?
1-prop-2-enoxyhex-3-yn-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxyhex-3-yn-2-one is sourced from PubChem (CID 25224042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).