3-benzylpenta-1,2-dien-4-ynyl acetate

C14H12O2 — CID 25189106

IUPAC3-benzylpenta-1,2-dien-4-ynyl acetate
SMILESC#CC(=C=COC(C)=O)Cc1ccccc1
InChIInChI=1S/C14H12O2/c1-3-13(9-10-16-12(2)15)11-14-7-5-4-6-8-14/h1,4-8,10H,11H2,2H3
InChIKeyBNTIRUMUMCVQMR-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.46
Rot. Bonds3

About 3-benzylpenta-1,2-dien-4-ynyl acetate

3-benzylpenta-1,2-dien-4-ynyl acetate (PubChem CID 25189106) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-benzylpenta-1,2-dien-4-ynyl acetate.

Molecular Properties

Compound Name3-benzylpenta-1,2-dien-4-ynyl acetate
PubChem CID25189106
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name3-benzylpenta-1,2-dien-4-ynyl acetate
SMILESC#CC(=C=COC(C)=O)Cc1ccccc1
InChIInChI=1S/C14H12O2/c1-3-13(9-10-16-12(2)15)11-14-7-5-4-6-8-14/h1,4-8,10H,11H2,2H3
InChIKeyBNTIRUMUMCVQMR-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenyl acetate;2-phenylacetic acid
CID 158502406
1-phenylbut-3-yn-2-one
CID 15412866
(Z)-5-(benzylamino)hex-4-en-1-yn-3-one
CID 176922013
benzene;1-phenylpropan-2-one
CID 21430852
[(E)-3-phenylprop-1-enyl] acetate
CID 13396779
ethenoxymethylbenzene;ethenyl acetate
CID 70503458
methyl 4-methyl-5-phenylpenta-2,3-dienoate
CID 134919344
formyl formate;1-phenylpropan-2-one
CID 174973991
acetyloxymethyl 2-phenylacetate
CID 121486345
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
(E)-3-benzylpent-3-en-2-one
CID 10821122

Frequently Asked Questions

What is the IUPAC name of 3-benzylpenta-1,2-dien-4-ynyl acetate?
The IUPAC name of 3-benzylpenta-1,2-dien-4-ynyl acetate (CID 25189106) is 3-benzylpenta-1,2-dien-4-ynyl acetate.
What is the SMILES notation for 3-benzylpenta-1,2-dien-4-ynyl acetate?
The canonical SMILES for 3-benzylpenta-1,2-dien-4-ynyl acetate is C#CC(=C=COC(C)=O)Cc1ccccc1.
What is the InChIKey of 3-benzylpenta-1,2-dien-4-ynyl acetate?
The InChIKey is BNTIRUMUMCVQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-3-13(9-10-16-12(2)15)11-14-7-5-4-6-8-14/h1,4-8,10H,11H2,2H3.
What are the key properties of 3-benzylpenta-1,2-dien-4-ynyl acetate?
3-benzylpenta-1,2-dien-4-ynyl acetate has a molecular weight of 212.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpenta-1,2-dien-4-ynyl acetate is sourced from PubChem (CID 25189106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).