3-chloro-4-methoxypent-3-en-2-one

C6H9ClO2 — CID 522222

IUPAC3-chloro-4-methoxypent-3-en-2-one
SMILESCOC(C)=C(Cl)C(C)=O
InChIInChI=1S/C6H9ClO2/c1-4(8)6(7)5(2)9-3/h1-3H3
InChIKeyHFVPSGDRPXDAAV-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.69
Rot. Bonds2

About 3-chloro-4-methoxypent-3-en-2-one

3-chloro-4-methoxypent-3-en-2-one (PubChem CID 522222) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 3-chloro-4-methoxypent-3-en-2-one.

Molecular Properties

Compound Name3-chloro-4-methoxypent-3-en-2-one
PubChem CID522222
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name3-chloro-4-methoxypent-3-en-2-one
SMILESCOC(C)=C(Cl)C(C)=O
InChIInChI=1S/C6H9ClO2/c1-4(8)6(7)5(2)9-3/h1-3H3
InChIKeyHFVPSGDRPXDAAV-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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 3-chloro-4-methoxypent-3-en-2-one?
The IUPAC name of 3-chloro-4-methoxypent-3-en-2-one (CID 522222) is 3-chloro-4-methoxypent-3-en-2-one.
What is the SMILES notation for 3-chloro-4-methoxypent-3-en-2-one?
The canonical SMILES for 3-chloro-4-methoxypent-3-en-2-one is COC(C)=C(Cl)C(C)=O.
What is the InChIKey of 3-chloro-4-methoxypent-3-en-2-one?
The InChIKey is HFVPSGDRPXDAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-4(8)6(7)5(2)9-3/h1-3H3.
What are the key properties of 3-chloro-4-methoxypent-3-en-2-one?
3-chloro-4-methoxypent-3-en-2-one has a molecular weight of 148.59 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxypent-3-en-2-one is sourced from PubChem (CID 522222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).