1-phenoxypent-4-en-2-one

C11H12O2 — CID 62716371

IUPAC1-phenoxypent-4-en-2-one
SMILESC=CCC(=O)COc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-6-10(12)9-13-11-7-4-3-5-8-11/h2-5,7-8H,1,6,9H2
InChIKeyXODAMCMTNXTQII-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.21
Rot. Bonds5

About 1-phenoxypent-4-en-2-one

1-phenoxypent-4-en-2-one (PubChem CID 62716371) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-phenoxypent-4-en-2-one.

Molecular Properties

Compound Name1-phenoxypent-4-en-2-one
PubChem CID62716371
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1-phenoxypent-4-en-2-one
SMILESC=CCC(=O)COc1ccccc1
InChIInChI=1S/C11H12O2/c1-2-6-10(12)9-13-11-7-4-3-5-8-11/h2-5,7-8H,1,6,9H2
InChIKeyXODAMCMTNXTQII-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)pent-4-en-2-one
CID 105083082
prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278
naphthalene;2-phenoxyacetic acid
CID 175275275
2-phenoxyacetic acid;titanium
CID 174896747
phenyl 2-oxopent-4-enoate
CID 68552503
(2-oxo-3-phenoxypropyl)phosphonic acid
CID 22768553
2-(4-phenoxyphenoxy)ethyl but-3-enoate
CID 54166268
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-oxo-3-phenoxypropanoic acid
CID 18994126
2-[(2-phenoxyacetyl)amino]-N-prop-2-enylacetamide
CID 2094904
1,1'-biphenyl;2-phenoxyacetamide
CID 160961256
phosphoric acid;prop-2-enoxybenzene
CID 66665136

Frequently Asked Questions

What is the IUPAC name of 1-phenoxypent-4-en-2-one?
The IUPAC name of 1-phenoxypent-4-en-2-one (CID 62716371) is 1-phenoxypent-4-en-2-one.
What is the SMILES notation for 1-phenoxypent-4-en-2-one?
The canonical SMILES for 1-phenoxypent-4-en-2-one is C=CCC(=O)COc1ccccc1.
What is the InChIKey of 1-phenoxypent-4-en-2-one?
The InChIKey is XODAMCMTNXTQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-6-10(12)9-13-11-7-4-3-5-8-11/h2-5,7-8H,1,6,9H2.
What are the key properties of 1-phenoxypent-4-en-2-one?
1-phenoxypent-4-en-2-one has a molecular weight of 176.21 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxypent-4-en-2-one is sourced from PubChem (CID 62716371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).