penta-1,4-dien-3-yl 2-methoxyacetate

C8H12O3 — CID 59815190

IUPACpenta-1,4-dien-3-yl 2-methoxyacetate
SMILESC=CC(C=C)OC(=O)COC
InChIInChI=1S/C8H12O3/c1-4-7(5-2)11-8(9)6-10-3/h4-5,7H,1-2,6H2,3H3
InChIKeyPIILSNSJOVSPFP-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds5

About penta-1,4-dien-3-yl 2-methoxyacetate

penta-1,4-dien-3-yl 2-methoxyacetate (PubChem CID 59815190) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is penta-1,4-dien-3-yl 2-methoxyacetate.

Molecular Properties

Compound Namepenta-1,4-dien-3-yl 2-methoxyacetate
PubChem CID59815190
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namepenta-1,4-dien-3-yl 2-methoxyacetate
SMILESC=CC(C=C)OC(=O)COC
InChIInChI=1S/C8H12O3/c1-4-7(5-2)11-8(9)6-10-3/h4-5,7H,1-2,6H2,3H3
InChIKeyPIILSNSJOVSPFP-UHFFFAOYSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diallyl oxalate
CID 69215
1-Methylallyl acetate
CID 138821
3,4-Diacetoxy-1-butene
CID 2735001
Acetic acid, 2,2'-oxybis-, di-2-propenyl ester
CID 79508
2-(But-3-en-2-yloxy)acetic acid
CID 12648842
Ethyl 2-(but-3-en-1-yloxy)acetate
CID 13005697
Methoxyacetic acid, 2-propenyl ester
CID 542179
Phuhghqejrbgga-uhfffaoysa-
CID 50937071
3,4-Diacetoxy-1-buten
CID 7168184
Methyl 2-(allyloxy)propanoate
CID 13971956
Methyl 2-acetyloxybut-3-enoate
CID 14415563
Ethyl (S)-(-)-2-allyloxy-propionate
CID 14743303

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-yl 2-methoxyacetate?
The IUPAC name of penta-1,4-dien-3-yl 2-methoxyacetate (CID 59815190) is penta-1,4-dien-3-yl 2-methoxyacetate.
What is the SMILES notation for penta-1,4-dien-3-yl 2-methoxyacetate?
The canonical SMILES for penta-1,4-dien-3-yl 2-methoxyacetate is C=CC(C=C)OC(=O)COC.
What is the InChIKey of penta-1,4-dien-3-yl 2-methoxyacetate?
The InChIKey is PIILSNSJOVSPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-7(5-2)11-8(9)6-10-3/h4-5,7H,1-2,6H2,3H3.
What are the key properties of penta-1,4-dien-3-yl 2-methoxyacetate?
penta-1,4-dien-3-yl 2-methoxyacetate has a molecular weight of 156.18 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yl 2-methoxyacetate is sourced from PubChem (CID 59815190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).