(E)-1-phenylmethoxyoct-1-en-3-one

C15H20O2 — CID 70102964

IUPAC(E)-1-phenylmethoxyoct-1-en-3-one
SMILESCCCCCC(=O)/C=C/OCc1ccccc1
InChIInChI=1S/C15H20O2/c1-2-3-5-10-15(16)11-12-17-13-14-8-6-4-7-9-14/h4,6-9,11-12H,2-3,5,10,13H2,1H3/b12-11+
InChIKeyLHYOVYNYPDMDQH-VAWYXSNFSA-N
MW232.32 g/mol
LogP3.87
Rot. Bonds8

About (E)-1-phenylmethoxyoct-1-en-3-one

(E)-1-phenylmethoxyoct-1-en-3-one (PubChem CID 70102964) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (E)-1-phenylmethoxyoct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-phenylmethoxyoct-1-en-3-one
PubChem CID70102964
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(E)-1-phenylmethoxyoct-1-en-3-one
SMILESCCCCCC(=O)/C=C/OCc1ccccc1
InChIInChI=1S/C15H20O2/c1-2-3-5-10-15(16)11-12-17-13-14-8-6-4-7-9-14/h4,6-9,11-12H,2-3,5,10,13H2,1H3/b12-11+
InChIKeyLHYOVYNYPDMDQH-VAWYXSNFSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
N-phenylmethoxyhexanamide
CID 60717350
(1E)-1-phenylmethoxyiminodecan-2-one
CID 15882423
4,5-dihydroxy-1-phenylmethoxypent-1-en-3-one
CID 141190151
1-phenylundec-1-en-3-one
CID 3805572
benzyl heptadecanoate
CID 522569
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
N'-benzylhexadecanehydrazide
CID 154391297
benzyl 2-oxodecanoate
CID 18370296
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
N-(2-phenylacetyl)octadecanamide
CID 175258087

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenylmethoxyoct-1-en-3-one?
The IUPAC name of (E)-1-phenylmethoxyoct-1-en-3-one (CID 70102964) is (E)-1-phenylmethoxyoct-1-en-3-one.
What is the SMILES notation for (E)-1-phenylmethoxyoct-1-en-3-one?
The canonical SMILES for (E)-1-phenylmethoxyoct-1-en-3-one is CCCCCC(=O)/C=C/OCc1ccccc1.
What is the InChIKey of (E)-1-phenylmethoxyoct-1-en-3-one?
The InChIKey is LHYOVYNYPDMDQH-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-3-5-10-15(16)11-12-17-13-14-8-6-4-7-9-14/h4,6-9,11-12H,2-3,5,10,13H2,1H3/b12-11+.
What are the key properties of (E)-1-phenylmethoxyoct-1-en-3-one?
(E)-1-phenylmethoxyoct-1-en-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenylmethoxyoct-1-en-3-one is sourced from PubChem (CID 70102964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).