butyl 3-oxopent-4-enoate

C9H14O3 — CID 21449650

IUPACbutyl 3-oxopent-4-enoate
SMILESC=CC(=O)CC(=O)OCCCC
InChIInChI=1S/C9H14O3/c1-3-5-6-12-9(11)7-8(10)4-2/h4H,2-3,5-7H2,1H3
InChIKeyVVHOFTRBZWXJEE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds6

About butyl 3-oxopent-4-enoate

butyl 3-oxopent-4-enoate (PubChem CID 21449650) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is butyl 3-oxopent-4-enoate.

Molecular Properties

Compound Namebutyl 3-oxopent-4-enoate
PubChem CID21449650
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namebutyl 3-oxopent-4-enoate
SMILESC=CC(=O)CC(=O)OCCCC
InChIInChI=1S/C9H14O3/c1-3-5-6-12-9(11)7-8(10)4-2/h4H,2-3,5-7H2,1H3
InChIKeyVVHOFTRBZWXJEE-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-oxopent-4-enoate?
The IUPAC name of butyl 3-oxopent-4-enoate (CID 21449650) is butyl 3-oxopent-4-enoate.
What is the SMILES notation for butyl 3-oxopent-4-enoate?
The canonical SMILES for butyl 3-oxopent-4-enoate is C=CC(=O)CC(=O)OCCCC.
What is the InChIKey of butyl 3-oxopent-4-enoate?
The InChIKey is VVHOFTRBZWXJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-6-12-9(11)7-8(10)4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of butyl 3-oxopent-4-enoate?
butyl 3-oxopent-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxopent-4-enoate is sourced from PubChem (CID 21449650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).