tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate

C12H18O4 — CID 174815251

IUPACtert-butyl 3-acetyloxy-2-methylidenepent-3-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(=CC)OC(C)=O
InChIInChI=1S/C12H18O4/c1-7-10(15-9(3)13)8(2)11(14)16-12(4,5)6/h7H,2H2,1,3-6H3
InChIKeyHWKUQEGHHAIXNU-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate

tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate (PubChem CID 174815251) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxy-2-methylidenepent-3-enoate
PubChem CID174815251
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl 3-acetyloxy-2-methylidenepent-3-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(=CC)OC(C)=O
InChIInChI=1S/C12H18O4/c1-7-10(15-9(3)13)8(2)11(14)16-12(4,5)6/h7H,2H2,1,3-6H3
InChIKeyHWKUQEGHHAIXNU-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.35
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 3-acetyloxy-2-methylidenepent-3-enoate?
The IUPAC name of tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate (CID 174815251) is tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate.
What is the SMILES notation for tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate?
The canonical SMILES for tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate is C=C(C(=O)OC(C)(C)C)C(=CC)OC(C)=O.
What is the InChIKey of tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate?
The InChIKey is HWKUQEGHHAIXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-10(15-9(3)13)8(2)11(14)16-12(4,5)6/h7H,2H2,1,3-6H3.
What are the key properties of tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate?
tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxy-2-methylidenepent-3-enoate is sourced from PubChem (CID 174815251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).