penta-3,4-dienyl benzoate

C12H12O2 — CID 11252454

IUPACpenta-3,4-dienyl benzoate
SMILESC=C=CCCOC(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h3-6,8-9H,1,7,10H2
InChIKeyZSSFKCDDDUFLCP-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.57
Rot. Bonds4

About penta-3,4-dienyl benzoate

penta-3,4-dienyl benzoate (PubChem CID 11252454) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is penta-3,4-dienyl benzoate.

Molecular Properties

Compound Namepenta-3,4-dienyl benzoate
PubChem CID11252454
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Namepenta-3,4-dienyl benzoate
SMILESC=C=CCCOC(=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h3-6,8-9H,1,7,10H2
InChIKeyZSSFKCDDDUFLCP-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
5-oxopentyl benzoate
CID 569875
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-benzoyloxypropanoic acid
CID 21263483
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
3-aminopropyl benzoate;ethane
CID 144783067
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
azane;2-methoxyethyl benzoate
CID 174560204
2-cyanatoethyl benzoate
CID 126625512
5,5-dimethoxypent-3-enyl benzoate
CID 135362399
3-propyliminopropyl benzoate
CID 175448950

Frequently Asked Questions

What is the IUPAC name of penta-3,4-dienyl benzoate?
The IUPAC name of penta-3,4-dienyl benzoate (CID 11252454) is penta-3,4-dienyl benzoate.
What is the SMILES notation for penta-3,4-dienyl benzoate?
The canonical SMILES for penta-3,4-dienyl benzoate is C=C=CCCOC(=O)c1ccccc1.
What is the InChIKey of penta-3,4-dienyl benzoate?
The InChIKey is ZSSFKCDDDUFLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h3-6,8-9H,1,7,10H2.
What are the key properties of penta-3,4-dienyl benzoate?
penta-3,4-dienyl benzoate has a molecular weight of 188.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-3,4-dienyl benzoate is sourced from PubChem (CID 11252454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).