1-phenylpropa-1,2-dienyl propanoate

C12H12O2 — CID 174457203

IUPAC1-phenylpropa-1,2-dienyl propanoate
SMILESC=C=C(OC(=O)CC)c1ccccc1
InChIInChI=1S/C12H12O2/c1-3-11(14-12(13)4-2)10-8-6-5-7-9-10/h5-9H,1,4H2,2H3
InChIKeyDQVFKHSMXWQCHK-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.77
Rot. Bonds3

About 1-phenylpropa-1,2-dienyl propanoate

1-phenylpropa-1,2-dienyl propanoate (PubChem CID 174457203) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-phenylpropa-1,2-dienyl propanoate.

Molecular Properties

Compound Name1-phenylpropa-1,2-dienyl propanoate
PubChem CID174457203
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name1-phenylpropa-1,2-dienyl propanoate
SMILESC=C=C(OC(=O)CC)c1ccccc1
InChIInChI=1S/C12H12O2/c1-3-11(14-12(13)4-2)10-8-6-5-7-9-10/h5-9H,1,4H2,2H3
InChIKeyDQVFKHSMXWQCHK-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid
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CID 100987146
CID 100987146
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1-phenyl(111C)propan-1-one
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phenyl propanoate
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1-phenylpropan-1-one;zirconium
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methane;1-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropa-1,2-dienyl propanoate?
The IUPAC name of 1-phenylpropa-1,2-dienyl propanoate (CID 174457203) is 1-phenylpropa-1,2-dienyl propanoate.
What is the SMILES notation for 1-phenylpropa-1,2-dienyl propanoate?
The canonical SMILES for 1-phenylpropa-1,2-dienyl propanoate is C=C=C(OC(=O)CC)c1ccccc1.
What is the InChIKey of 1-phenylpropa-1,2-dienyl propanoate?
The InChIKey is DQVFKHSMXWQCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-11(14-12(13)4-2)10-8-6-5-7-9-10/h5-9H,1,4H2,2H3.
What are the key properties of 1-phenylpropa-1,2-dienyl propanoate?
1-phenylpropa-1,2-dienyl propanoate has a molecular weight of 188.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropa-1,2-dienyl propanoate is sourced from PubChem (CID 174457203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).