[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate

C12H12O3 — CID 102600427

IUPAC[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
SMILESCO/C=C\C=C/OC(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-14-9-5-6-10-15-12(13)11-7-3-2-4-8-11/h2-10H,1H3/b9-5-,10-6-
InChIKeyIKPAZGFYNFILIJ-OZDSWYPASA-N
MW204.22 g/mol
LogP2.52
Rot. Bonds4

About [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate

[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate (PubChem CID 102600427) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate.

Molecular Properties

Compound Name[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
PubChem CID102600427
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
SMILESCO/C=C\C=C/OC(=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-14-9-5-6-10-15-12(13)11-7-3-2-4-8-11/h2-10H,1H3/b9-5-,10-6-
InChIKeyIKPAZGFYNFILIJ-OZDSWYPASA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethenyl benzoate
CID 68559568
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
[(Z)-prop-1-enyl] benzoate
CID 11412549
3-chloroprop-1-enyl benzoate
CID 54428210
2-(dimethylamino)ethenyl benzoate
CID 129240489
[(1E,3E)-4-(ethoxycarbonylamino)buta-1,3-dienyl] benzoate
CID 12840358
2-methylprop-1-enyl benzoate
CID 10487501
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
CID 2825584
3,5,5-trimethylhex-1-enyl benzoate
CID 151994921
[(E)-pent-1-en-4-ynyl] benzoate
CID 101472042
ethenyl benzoate
CID 158178912
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate?
The IUPAC name of [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate (CID 102600427) is [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate.
What is the SMILES notation for [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate?
The canonical SMILES for [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate is CO/C=C\C=C/OC(=O)c1ccccc1.
What is the InChIKey of [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate?
The InChIKey is IKPAZGFYNFILIJ-OZDSWYPASA-N. The full InChI is InChI=1S/C12H12O3/c1-14-9-5-6-10-15-12(13)11-7-3-2-4-8-11/h2-10H,1H3/b9-5-,10-6-.
What are the key properties of [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate?
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate has a molecular weight of 204.22 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate is sourced from PubChem (CID 102600427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).