ethyl 4-formyl-3-propan-2-ylpent-4-enoate

C11H18O3 — CID 151463470

IUPACethyl 4-formyl-3-propan-2-ylpent-4-enoate
SMILESC=C(C=O)C(CC(=O)OCC)C(C)C
InChIInChI=1S/C11H18O3/c1-5-14-11(13)6-10(8(2)3)9(4)7-12/h7-8,10H,4-6H2,1-3H3
InChIKeyPIYSWYTUJZPIDX-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds6

About ethyl 4-formyl-3-propan-2-ylpent-4-enoate

ethyl 4-formyl-3-propan-2-ylpent-4-enoate (PubChem CID 151463470) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 4-formyl-3-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl 4-formyl-3-propan-2-ylpent-4-enoate
PubChem CID151463470
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 4-formyl-3-propan-2-ylpent-4-enoate
SMILESC=C(C=O)C(CC(=O)OCC)C(C)C
InChIInChI=1S/C11H18O3/c1-5-14-11(13)6-10(8(2)3)9(4)7-12/h7-8,10H,4-6H2,1-3H3
InChIKeyPIYSWYTUJZPIDX-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-3-propan-2-ylpent-4-enoate?
The IUPAC name of ethyl 4-formyl-3-propan-2-ylpent-4-enoate (CID 151463470) is ethyl 4-formyl-3-propan-2-ylpent-4-enoate.
What is the SMILES notation for ethyl 4-formyl-3-propan-2-ylpent-4-enoate?
The canonical SMILES for ethyl 4-formyl-3-propan-2-ylpent-4-enoate is C=C(C=O)C(CC(=O)OCC)C(C)C.
What is the InChIKey of ethyl 4-formyl-3-propan-2-ylpent-4-enoate?
The InChIKey is PIYSWYTUJZPIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-14-11(13)6-10(8(2)3)9(4)7-12/h7-8,10H,4-6H2,1-3H3.
What are the key properties of ethyl 4-formyl-3-propan-2-ylpent-4-enoate?
ethyl 4-formyl-3-propan-2-ylpent-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-3-propan-2-ylpent-4-enoate is sourced from PubChem (CID 151463470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).