butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate

C14H20O3 — CID 10868294

IUPACbutyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate
SMILESC=C(CC1=CCCCC1=O)C(=O)OCCCC
InChIInChI=1S/C14H20O3/c1-3-4-9-17-14(16)11(2)10-12-7-5-6-8-13(12)15/h7H,2-6,8-10H2,1H3
InChIKeyLYYOYLNJDHUHPO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.96
Rot. Bonds6

About butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate

butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate (PubChem CID 10868294) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate
PubChem CID10868294
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namebutyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate
SMILESC=C(CC1=CCCCC1=O)C(=O)OCCCC
InChIInChI=1S/C14H20O3/c1-3-4-9-17-14(16)11(2)10-12-7-5-6-8-13(12)15/h7H,2-6,8-10H2,1H3
InChIKeyLYYOYLNJDHUHPO-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 155547395
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(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
Orlistat hexyl undecyl pyranone
CID 14607526
Ethyl 5-oxocyclopent-1-ene-1-heptanoate
CID 15573491
2,2'-Ethylenebis(6-hydroxymethyl)-4-benzoquinone
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4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 21590554
1-Cyclohexene-1-carboxylic acid, ethyl ester
CID 74173
1-Cyclopentene-1-propanoic acid, 5-oxo-, methyl ester
CID 11073810

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate?
The IUPAC name of butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate (CID 10868294) is butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate?
The canonical SMILES for butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate is C=C(CC1=CCCCC1=O)C(=O)OCCCC.
What is the InChIKey of butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate?
The InChIKey is LYYOYLNJDHUHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-9-17-14(16)11(2)10-12-7-5-6-8-13(12)15/h7H,2-6,8-10H2,1H3.
What are the key properties of butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate?
butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(6-oxocyclohexen-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 10868294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).