[(1Z)-1-phenylbuta-1,3-dienyl] acetate

C12H12O2 — CID 141420834

IUPAC[(1Z)-1-phenylbuta-1,3-dienyl] acetate
SMILESC=C/C=C(\OC(C)=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-3-7-12(14-10(2)13)11-8-5-4-6-9-11/h3-9H,1H2,2H3/b12-7-
InChIKeyKZWPTZFEMUQOEN-GHXNOFRVSA-N
MW188.23 g/mol
LogP2.78
Rot. Bonds3

About [(1Z)-1-phenylbuta-1,3-dienyl] acetate

[(1Z)-1-phenylbuta-1,3-dienyl] acetate (PubChem CID 141420834) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is [(1Z)-1-phenylbuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-phenylbuta-1,3-dienyl] acetate
PubChem CID141420834
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name[(1Z)-1-phenylbuta-1,3-dienyl] acetate
SMILESC=C/C=C(\OC(C)=O)c1ccccc1
InChIInChI=1S/C12H12O2/c1-3-7-12(14-10(2)13)11-8-5-4-6-9-11/h3-9H,1H2,2H3/b12-7-
InChIKeyKZWPTZFEMUQOEN-GHXNOFRVSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(1E)-1-ethoxybuta-1,3-dienyl]benzene
CID 10487466
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
CID 162308474
CID 162308474
[(Z)-2-(2-hydroxyethylsulfanyl)-1-phenylethenyl] acetate
CID 125477237
methyl 2-phenylpenta-2,4-dienoate
CID 73023142
methyl (2E)-2-phenylpenta-2,4-dienoate
CID 102389363
[(3E)-hexa-1,3,5-trien-3-yl] benzoate
CID 144601152
[acetyloxy(phenyl)methylidene]manganese
CID 135047264
[(Z)-2-(oxan-2-yl)-1-phenylethenyl] acetate
CID 24938472
2-(dimethylamino)-1-phenylpenta-2,4-dien-1-one
CID 173287666
[(3E)-3-ethenylhexa-1,3,5-trien-2-yl] benzoate
CID 143295221
1-phenylethanone;prop-2-enoic acid
CID 67861534

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-phenylbuta-1,3-dienyl] acetate?
The IUPAC name of [(1Z)-1-phenylbuta-1,3-dienyl] acetate (CID 141420834) is [(1Z)-1-phenylbuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1Z)-1-phenylbuta-1,3-dienyl] acetate?
The canonical SMILES for [(1Z)-1-phenylbuta-1,3-dienyl] acetate is C=C/C=C(\OC(C)=O)c1ccccc1.
What is the InChIKey of [(1Z)-1-phenylbuta-1,3-dienyl] acetate?
The InChIKey is KZWPTZFEMUQOEN-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-7-12(14-10(2)13)11-8-5-4-6-9-11/h3-9H,1H2,2H3/b12-7-.
What are the key properties of [(1Z)-1-phenylbuta-1,3-dienyl] acetate?
[(1Z)-1-phenylbuta-1,3-dienyl] acetate has a molecular weight of 188.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-phenylbuta-1,3-dienyl] acetate is sourced from PubChem (CID 141420834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).