[(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate

C14H20O4 — CID 139454646

IUPAC[(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)/C=C/OC(C)(C)C(=O)C=C
InChIInChI=1S/C14H20O4/c1-7-11(15)14(5,6)17-10-9-13(3,4)18-12(16)8-2/h7-10H,1-2H2,3-6H3/b10-9+
InChIKeyGIHHTZGXKKSLMA-MDZDMXLPSA-N
MW252.31 g/mol
LogP2.56
Rot. Bonds7

About [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate

[(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate (PubChem CID 139454646) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate
PubChem CID139454646
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)/C=C/OC(C)(C)C(=O)C=C
InChIInChI=1S/C14H20O4/c1-7-11(15)14(5,6)17-10-9-13(3,4)18-12(16)8-2/h7-10H,1-2H2,3-6H3/b10-9+
InChIKeyGIHHTZGXKKSLMA-MDZDMXLPSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.56
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate?
The IUPAC name of [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate (CID 139454646) is [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate.
What is the SMILES notation for [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate?
The canonical SMILES for [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)/C=C/OC(C)(C)C(=O)C=C.
What is the InChIKey of [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate?
The InChIKey is GIHHTZGXKKSLMA-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H20O4/c1-7-11(15)14(5,6)17-10-9-13(3,4)18-12(16)8-2/h7-10H,1-2H2,3-6H3/b10-9+.
What are the key properties of [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate?
[(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybut-3-en-2-yl] prop-2-enoate is sourced from PubChem (CID 139454646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).