methyl 3-acetyloxyhepta-4,6-dienoate

C10H14O4 — CID 154129401

IUPACmethyl 3-acetyloxyhepta-4,6-dienoate
SMILESC=CC=CC(CC(=O)OC)OC(C)=O
InChIInChI=1S/C10H14O4/c1-4-5-6-9(14-8(2)11)7-10(12)13-3/h4-6,9H,1,7H2,2-3H3
InChIKeyDAKRLSXHCNQHCL-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.22
Rot. Bonds5

About methyl 3-acetyloxyhepta-4,6-dienoate

methyl 3-acetyloxyhepta-4,6-dienoate (PubChem CID 154129401) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 3-acetyloxyhepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl 3-acetyloxyhepta-4,6-dienoate
PubChem CID154129401
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 3-acetyloxyhepta-4,6-dienoate
SMILESC=CC=CC(CC(=O)OC)OC(C)=O
InChIInChI=1S/C10H14O4/c1-4-5-6-9(14-8(2)11)7-10(12)13-3/h4-6,9H,1,7H2,2-3H3
InChIKeyDAKRLSXHCNQHCL-UHFFFAOYSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxyhepta-4,6-dienoate?
The IUPAC name of methyl 3-acetyloxyhepta-4,6-dienoate (CID 154129401) is methyl 3-acetyloxyhepta-4,6-dienoate.
What is the SMILES notation for methyl 3-acetyloxyhepta-4,6-dienoate?
The canonical SMILES for methyl 3-acetyloxyhepta-4,6-dienoate is C=CC=CC(CC(=O)OC)OC(C)=O.
What is the InChIKey of methyl 3-acetyloxyhepta-4,6-dienoate?
The InChIKey is DAKRLSXHCNQHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-6-9(14-8(2)11)7-10(12)13-3/h4-6,9H,1,7H2,2-3H3.
What are the key properties of methyl 3-acetyloxyhepta-4,6-dienoate?
methyl 3-acetyloxyhepta-4,6-dienoate has a molecular weight of 198.22 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxyhepta-4,6-dienoate is sourced from PubChem (CID 154129401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).