hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate

C15H20O3 — CID 57316944

IUPAChex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILESCCC=CCCOC(=O)C=CC1C=CC(=O)CC1
InChIInChI=1S/C15H20O3/c1-2-3-4-5-12-18-15(17)11-8-13-6-9-14(16)10-7-13/h3-4,6,8-9,11,13H,2,5,7,10,12H2,1H3
InChIKeyJISIOCZCCLMLKR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.98
Rot. Bonds6

About hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate

hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate (PubChem CID 57316944) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Namehex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate
PubChem CID57316944
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namehex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILESCCC=CCCOC(=O)C=CC1C=CC(=O)CC1
InChIInChI=1S/C15H20O3/c1-2-3-4-5-12-18-15(17)11-8-13-6-9-14(16)10-7-13/h3-4,6,8-9,11,13H,2,5,7,10,12H2,1H3
InChIKeyJISIOCZCCLMLKR-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-cyclohexyl-4-oxobut-2-enoate
CID 24974133
propan-2-yl (E)-4-cyclohexyl-4-oxobut-2-enoate
CID 155567392
OH-3984-K1
CID 10335312
3-methyl-4-[(3R)-6-oxo-3-prop-1-en-2-ylhept-1-enyl]-2H-furan-5-one
CID 162868971
Oxacyclotrideca-3,10-diene-2,7-dione, (E,Z)-
CID 10965716
methyl (2E)-3-(3-oxocyclopentyl)prop-2-enoate
CID 12809126
ethyl (E)-5,5-dimethyl-6-oxooct-2-enoate
CID 12023263
ethyl (E)-5,5,7-trimethyl-6-oxooct-2-enoate
CID 12023264
ethyl (E)-3-methyl-4-oxohept-2-enoate
CID 15717589
2-(3-Methylbutyl)-2,3-dihydropyran-6-one
CID 135020461
ethyl (E)-3-methyl-4-oxooct-2-enoate
CID 154710777
Ethyl 4-oxo-oct-2-enoate
CID 85385398

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The IUPAC name of hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate (CID 57316944) is hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate.
What is the SMILES notation for hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The canonical SMILES for hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate is CCC=CCCOC(=O)C=CC1C=CC(=O)CC1.
What is the InChIKey of hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The InChIKey is JISIOCZCCLMLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-4-5-12-18-15(17)11-8-13-6-9-14(16)10-7-13/h3-4,6,8-9,11,13H,2,5,7,10,12H2,1H3.
What are the key properties of hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate?
hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 3-(4-oxocyclohex-2-en-1-yl)prop-2-enoate is sourced from PubChem (CID 57316944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).