methyl (E)-4,4-dimethoxypent-2-enoate

C8H14O4 — CID 5372706

IUPACmethyl (E)-4,4-dimethoxypent-2-enoate
SMILESCOC(=O)/C=C/C(C)(OC)OC
InChIInChI=1S/C8H14O4/c1-8(11-3,12-4)6-5-7(9)10-2/h5-6H,1-4H3/b6-5+
InChIKeyITHKHLNISGKTBY-AATRIKPKSA-N
MW174.20 g/mol
LogP0.72
Rot. Bonds4

About methyl (E)-4,4-dimethoxypent-2-enoate

methyl (E)-4,4-dimethoxypent-2-enoate (PubChem CID 5372706) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl (E)-4,4-dimethoxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dimethoxypent-2-enoate
PubChem CID5372706
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl (E)-4,4-dimethoxypent-2-enoate
SMILESCOC(=O)/C=C/C(C)(OC)OC
InChIInChI=1S/C8H14O4/c1-8(11-3,12-4)6-5-7(9)10-2/h5-6H,1-4H3/b6-5+
InChIKeyITHKHLNISGKTBY-AATRIKPKSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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)-4,4-dimethoxypent-2-enoate?
The IUPAC name of methyl (E)-4,4-dimethoxypent-2-enoate (CID 5372706) is methyl (E)-4,4-dimethoxypent-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dimethoxypent-2-enoate?
The canonical SMILES for methyl (E)-4,4-dimethoxypent-2-enoate is COC(=O)/C=C/C(C)(OC)OC.
What is the InChIKey of methyl (E)-4,4-dimethoxypent-2-enoate?
The InChIKey is ITHKHLNISGKTBY-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O4/c1-8(11-3,12-4)6-5-7(9)10-2/h5-6H,1-4H3/b6-5+.
What are the key properties of methyl (E)-4,4-dimethoxypent-2-enoate?
methyl (E)-4,4-dimethoxypent-2-enoate has a molecular weight of 174.20 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-dimethoxypent-2-enoate is sourced from PubChem (CID 5372706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).