methyl (2Z)-2-acetyloxypenta-2,4-dienoate

C8H10O4 — CID 13130429

IUPACmethyl (2Z)-2-acetyloxypenta-2,4-dienoate
SMILESC=C/C=C(\OC(C)=O)C(=O)OC
InChIInChI=1S/C8H10O4/c1-4-5-7(8(10)11-3)12-6(2)9/h4-5H,1H2,2-3H3/b7-5-
InChIKeyVYNSLUDFBFUGFW-ALCCZGGFSA-N
MW170.16 g/mol
LogP0.79
Rot. Bonds3

About methyl (2Z)-2-acetyloxypenta-2,4-dienoate

methyl (2Z)-2-acetyloxypenta-2,4-dienoate (PubChem CID 13130429) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (2Z)-2-acetyloxypenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-2-acetyloxypenta-2,4-dienoate
PubChem CID13130429
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (2Z)-2-acetyloxypenta-2,4-dienoate
SMILESC=C/C=C(\OC(C)=O)C(=O)OC
InChIInChI=1S/C8H10O4/c1-4-5-7(8(10)11-3)12-6(2)9/h4-5H,1H2,2-3H3/b7-5-
InChIKeyVYNSLUDFBFUGFW-ALCCZGGFSA-N
XLogP0.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-methoxybut-2-enoate
CID 5365036
2-Methoxycrotonic acid methyl ester
CID 12859988
methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
Dimethyl 2-methoxymaleate
CID 11332755
Methyl oxepine-2-carboxylate
CID 45090123
CID 545759
CID 545759
2,5-Furandione, 3-methoxy-
CID 11094630
2-Pyrone-6-carboxylate
CID 86308373
2-Propenoic acid, 3-(4-methoxy-6-oxo-6H-pyran-2-yl)-, ethyl ester
CID 54679369
diethyl (2Z,4E)-2-hydroxyhexa-2,4-dienedioate
CID 54733811
Methyl 2-oxo-2h-pyran-6-carboxylate
CID 281958
diethyl (E)-2-ethoxybut-2-enedioate
CID 6376033

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-acetyloxypenta-2,4-dienoate?
The IUPAC name of methyl (2Z)-2-acetyloxypenta-2,4-dienoate (CID 13130429) is methyl (2Z)-2-acetyloxypenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-2-acetyloxypenta-2,4-dienoate?
The canonical SMILES for methyl (2Z)-2-acetyloxypenta-2,4-dienoate is C=C/C=C(\OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-acetyloxypenta-2,4-dienoate?
The InChIKey is VYNSLUDFBFUGFW-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5-7(8(10)11-3)12-6(2)9/h4-5H,1H2,2-3H3/b7-5-.
What are the key properties of methyl (2Z)-2-acetyloxypenta-2,4-dienoate?
methyl (2Z)-2-acetyloxypenta-2,4-dienoate has a molecular weight of 170.16 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-acetyloxypenta-2,4-dienoate is sourced from PubChem (CID 13130429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).