methyl 5,5-dimethoxypent-2-enoate

C8H14O4 — CID 71373953

IUPACmethyl 5,5-dimethoxypent-2-enoate
SMILESCOC(=O)C=CCC(OC)OC
InChIInChI=1S/C8H14O4/c1-10-7(9)5-4-6-8(11-2)12-3/h4-5,8H,6H2,1-3H3
InChIKeyFFIBISMAOHGYKR-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.72
Rot. Bonds5

About methyl 5,5-dimethoxypent-2-enoate

methyl 5,5-dimethoxypent-2-enoate (PubChem CID 71373953) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 5,5-dimethoxypent-2-enoate.

Molecular Properties

Compound Namemethyl 5,5-dimethoxypent-2-enoate
PubChem CID71373953
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 5,5-dimethoxypent-2-enoate
SMILESCOC(=O)C=CCC(OC)OC
InChIInChI=1S/C8H14O4/c1-10-7(9)5-4-6-8(11-2)12-3/h4-5,8H,6H2,1-3H3
InChIKeyFFIBISMAOHGYKR-UHFFFAOYSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (E)-5,5-dicyanopent-2-enoate
CID 134993883
CID 142476100
CID 142476100
methyl (E)-5-hydroxydec-2-enoate
CID 134979817
methyl (E)-4-(propan-2-ylamino)but-2-enoate
CID 5476619
CID 160615105
CID 160615105
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl (Z)-5-iodopent-2-enoate
CID 101257877
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl 5-(3,5-dimethylphenyl)hept-2-enoate
CID 91042880
methyl 6-oxohept-2-enoate
CID 71404113
methyl (E)-hept-2-enoate
CID 5368087

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethoxypent-2-enoate?
The IUPAC name of methyl 5,5-dimethoxypent-2-enoate (CID 71373953) is methyl 5,5-dimethoxypent-2-enoate.
What is the SMILES notation for methyl 5,5-dimethoxypent-2-enoate?
The canonical SMILES for methyl 5,5-dimethoxypent-2-enoate is COC(=O)C=CCC(OC)OC.
What is the InChIKey of methyl 5,5-dimethoxypent-2-enoate?
The InChIKey is FFIBISMAOHGYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-10-7(9)5-4-6-8(11-2)12-3/h4-5,8H,6H2,1-3H3.
What are the key properties of methyl 5,5-dimethoxypent-2-enoate?
methyl 5,5-dimethoxypent-2-enoate has a molecular weight of 174.20 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethoxypent-2-enoate is sourced from PubChem (CID 71373953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).