tert-butyl 2-(diethoxymethylidene)pent-3-enoate

C14H24O4 — CID 174740333

IUPACtert-butyl 2-(diethoxymethylidene)pent-3-enoate
SMILESCC=CC(C(=O)OC(C)(C)C)=C(OCC)OCC
InChIInChI=1S/C14H24O4/c1-7-10-11(12(15)18-14(4,5)6)13(16-8-2)17-9-3/h7,10H,8-9H2,1-6H3
InChIKeyXAQRRHXDKPIPTA-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl 2-(diethoxymethylidene)pent-3-enoate

tert-butyl 2-(diethoxymethylidene)pent-3-enoate (PubChem CID 174740333) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl 2-(diethoxymethylidene)pent-3-enoate.

Molecular Properties

Compound Nametert-butyl 2-(diethoxymethylidene)pent-3-enoate
PubChem CID174740333
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametert-butyl 2-(diethoxymethylidene)pent-3-enoate
SMILESCC=CC(C(=O)OC(C)(C)C)=C(OCC)OCC
InChIInChI=1S/C14H24O4/c1-7-10-11(12(15)18-14(4,5)6)13(16-8-2)17-9-3/h7,10H,8-9H2,1-6H3
InChIKeyXAQRRHXDKPIPTA-UHFFFAOYSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(diethoxymethylidene)pent-3-enoate?
The IUPAC name of tert-butyl 2-(diethoxymethylidene)pent-3-enoate (CID 174740333) is tert-butyl 2-(diethoxymethylidene)pent-3-enoate.
What is the SMILES notation for tert-butyl 2-(diethoxymethylidene)pent-3-enoate?
The canonical SMILES for tert-butyl 2-(diethoxymethylidene)pent-3-enoate is CC=CC(C(=O)OC(C)(C)C)=C(OCC)OCC.
What is the InChIKey of tert-butyl 2-(diethoxymethylidene)pent-3-enoate?
The InChIKey is XAQRRHXDKPIPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-10-11(12(15)18-14(4,5)6)13(16-8-2)17-9-3/h7,10H,8-9H2,1-6H3.
What are the key properties of tert-butyl 2-(diethoxymethylidene)pent-3-enoate?
tert-butyl 2-(diethoxymethylidene)pent-3-enoate has a molecular weight of 256.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(diethoxymethylidene)pent-3-enoate is sourced from PubChem (CID 174740333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).