(2E)-2-phenacylidenecycloheptan-1-one

C15H16O2 — CID 67785794

IUPAC(2E)-2-phenacylidenecycloheptan-1-one
SMILESO=C1CCCCC/C1=C\C(=O)c1ccccc1
InChIInChI=1S/C15H16O2/c16-14-10-6-2-5-9-13(14)11-15(17)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2/b13-11+
InChIKeyHPYRHWJJXXEVFX-ACCUITESSA-N
MW228.29 g/mol
LogP3.33
Rot. Bonds2

About (2E)-2-phenacylidenecycloheptan-1-one

(2E)-2-phenacylidenecycloheptan-1-one (PubChem CID 67785794) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2E)-2-phenacylidenecycloheptan-1-one.

Molecular Properties

Compound Name(2E)-2-phenacylidenecycloheptan-1-one
PubChem CID67785794
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(2E)-2-phenacylidenecycloheptan-1-one
SMILESO=C1CCCCC/C1=C\C(=O)c1ccccc1
InChIInChI=1S/C15H16O2/c16-14-10-6-2-5-9-13(14)11-15(17)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2/b13-11+
InChIKeyHPYRHWJJXXEVFX-ACCUITESSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-phenacylidenecyclopentan-1-one
CID 67785446
2-(anilinomethylidene)cycloheptan-1-one
CID 3677087
4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid
CID 890959
(5Z)-5-phenacylidenepyrrolidin-2-one
CID 131465370
(2Z)-2-[hydroxy(phenyl)methylidene]cyclohexan-1-one
CID 6199853
(2E)-2-(1-phenylethylidene)cyclododecan-1-one
CID 134874855
(2Z)-2-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 68643063
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
CID 5374995
(2Z)-2-[(2-iodophenyl)methylidene]cyclohexan-1-one
CID 68643112
2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone
CID 59995843
(2E)-2-[(2-cyclohexylphenyl)methylidene]cyclohexan-1-one
CID 68643049
(2Z)-2-[(3Z,4aR,8aR)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 5472183

Frequently Asked Questions

What is the IUPAC name of (2E)-2-phenacylidenecycloheptan-1-one?
The IUPAC name of (2E)-2-phenacylidenecycloheptan-1-one (CID 67785794) is (2E)-2-phenacylidenecycloheptan-1-one.
What is the SMILES notation for (2E)-2-phenacylidenecycloheptan-1-one?
The canonical SMILES for (2E)-2-phenacylidenecycloheptan-1-one is O=C1CCCCC/C1=C\C(=O)c1ccccc1.
What is the InChIKey of (2E)-2-phenacylidenecycloheptan-1-one?
The InChIKey is HPYRHWJJXXEVFX-ACCUITESSA-N. The full InChI is InChI=1S/C15H16O2/c16-14-10-6-2-5-9-13(14)11-15(17)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2/b13-11+.
What are the key properties of (2E)-2-phenacylidenecycloheptan-1-one?
(2E)-2-phenacylidenecycloheptan-1-one has a molecular weight of 228.29 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-phenacylidenecycloheptan-1-one is sourced from PubChem (CID 67785794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).