cyclohept-4-en-1-one

C7H10O — CID 549335

IUPACcyclohept-4-en-1-one
SMILESO=C1CCC=CCC1
InChIInChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h1-2H,3-6H2
InChIKeyXHRNQDMNINGCES-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.69
Rot. Bonds

About cyclohept-4-en-1-one

cyclohept-4-en-1-one (PubChem CID 549335) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is cyclohept-4-en-1-one.

Molecular Properties

Compound Namecyclohept-4-en-1-one
PubChem CID549335
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Namecyclohept-4-en-1-one
SMILESO=C1CCC=CCC1
InChIInChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h1-2H,3-6H2
InChIKeyXHRNQDMNINGCES-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-Octen-2-one
CID 5352779
2-Cyclohepten-1-one
CID 70723
4,8-Cyclododecadien-1-one
CID 601176
(E)-oct-5-en-2-one
CID 6436498
(5E)-5-Hepten-2-one
CID 5363108
3-Cyclohepten-1-one
CID 70722
3-Cyclohexen-1-one
CID 77727
Nona-1,8-dien-5-one
CID 11083958
5-Hepten-2-one
CID 23178
(Z)-6-Octen-2-one
CID 5363401
Undec-5-en-2-one
CID 6365436
3,5-Cycloheptadien-1-one
CID 136891

Frequently Asked Questions

What is the IUPAC name of cyclohept-4-en-1-one?
The IUPAC name of cyclohept-4-en-1-one (CID 549335) is cyclohept-4-en-1-one.
What is the SMILES notation for cyclohept-4-en-1-one?
The canonical SMILES for cyclohept-4-en-1-one is O=C1CCC=CCC1.
What is the InChIKey of cyclohept-4-en-1-one?
The InChIKey is XHRNQDMNINGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h1-2H,3-6H2.
What are the key properties of cyclohept-4-en-1-one?
cyclohept-4-en-1-one has a molecular weight of 110.16 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohept-4-en-1-one is sourced from PubChem (CID 549335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).