methyl (E)-4-acetyloxypent-2-enoate

C8H12O4 — CID 10725859

IUPACmethyl (E)-4-acetyloxypent-2-enoate
SMILESCOC(=O)/C=C/C(C)OC(C)=O
InChIInChI=1S/C8H12O4/c1-6(12-7(2)9)4-5-8(10)11-3/h4-6H,1-3H3/b5-4+
InChIKeyHSBLOMFZTSUADB-SNAWJCMRSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds3

About methyl (E)-4-acetyloxypent-2-enoate

methyl (E)-4-acetyloxypent-2-enoate (PubChem CID 10725859) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (E)-4-acetyloxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-acetyloxypent-2-enoate
PubChem CID10725859
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (E)-4-acetyloxypent-2-enoate
SMILESCOC(=O)/C=C/C(C)OC(C)=O
InChIInChI=1S/C8H12O4/c1-6(12-7(2)9)4-5-8(10)11-3/h4-6H,1-3H3/b5-4+
InChIKeyHSBLOMFZTSUADB-SNAWJCMRSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-acetyloxypent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Hydroxy-2-pentenoic acid gamma-lactone
CID 11558
Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Diisopropyl fumarate
CID 5357078
5-ethyl-2(5H)-furanone
CID 16997
Ethyl 2-octenoate, (2E)-
CID 5364399
Diisopropyl maleate
CID 5369190
Parasorbic acid
CID 441575
Isopropyl crotonate, (E)-
CID 5354359
Ethyl pent-2-enoate
CID 102263

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-acetyloxypent-2-enoate?
The IUPAC name of methyl (E)-4-acetyloxypent-2-enoate (CID 10725859) is methyl (E)-4-acetyloxypent-2-enoate.
What is the SMILES notation for methyl (E)-4-acetyloxypent-2-enoate?
The canonical SMILES for methyl (E)-4-acetyloxypent-2-enoate is COC(=O)/C=C/C(C)OC(C)=O.
What is the InChIKey of methyl (E)-4-acetyloxypent-2-enoate?
The InChIKey is HSBLOMFZTSUADB-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(12-7(2)9)4-5-8(10)11-3/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl (E)-4-acetyloxypent-2-enoate?
methyl (E)-4-acetyloxypent-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-acetyloxypent-2-enoate is sourced from PubChem (CID 10725859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).