methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate

C8H12O4 — CID 23263378

IUPACmethyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate
SMILESCOC(=O)O/C(C)=C(\C)C(C)=O
InChIInChI=1S/C8H12O4/c1-5(6(2)9)7(3)12-8(10)11-4/h1-4H3/b7-5+
InChIKeyRLGWMIUGFLYUJE-FNORWQNLSA-N
MW172.18 g/mol
LogP1.65
Rot. Bonds2

About methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate

methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate (PubChem CID 23263378) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate
PubChem CID23263378
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate
SMILESCOC(=O)O/C(C)=C(\C)C(C)=O
InChIInChI=1S/C8H12O4/c1-5(6(2)9)7(3)12-8(10)11-4/h1-4H3/b7-5+
InChIKeyRLGWMIUGFLYUJE-FNORWQNLSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.65
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 methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate?
The IUPAC name of methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate (CID 23263378) is methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate.
What is the SMILES notation for methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate?
The canonical SMILES for methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate is COC(=O)O/C(C)=C(\C)C(C)=O.
What is the InChIKey of methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate?
The InChIKey is RLGWMIUGFLYUJE-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(6(2)9)7(3)12-8(10)11-4/h1-4H3/b7-5+.
What are the key properties of methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate?
methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate has a molecular weight of 172.18 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-3-methyl-4-oxopent-2-en-2-yl] carbonate is sourced from PubChem (CID 23263378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).