ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate

C18H24O4 — CID 177406925

IUPACethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(CCCCc2ccco2)CCC(C)=CC1=O
InChIInChI=1S/C18H24O4/c1-3-21-17(20)18(11-9-14(2)13-16(18)19)10-5-4-7-15-8-6-12-22-15/h6,8,12-13H,3-5,7,9-11H2,1-2H3
InChIKeyRCTRRODFODFONR-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.85
Rot. Bonds7

About ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 177406925) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID177406925
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Nameethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(CCCCc2ccco2)CCC(C)=CC1=O
InChIInChI=1S/C18H24O4/c1-3-21-17(20)18(11-9-14(2)13-16(18)19)10-5-4-7-15-8-6-12-22-15/h6,8,12-13H,3-5,7,9-11H2,1-2H3
InChIKeyRCTRRODFODFONR-UHFFFAOYSA-N
XLogP3.85
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57326931
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138963660
methyl N-[3-(furan-2-yl)propoxy]carbamate
CID 110315779
ethyl 1-(furan-2-yl)cyclopropane-1-carboxylate
CID 105438633
ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
ethyl N-[4-(furan-2-yl)butan-2-yl]carbamate
CID 60651451
ethyl 2-amino-3-(furan-2-yl)propanoate
CID 22608494
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl 2-(furan-2-ylmethylsulfonyl)acetate
CID 15626811
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethane;2-(3-methoxypropyl)furan
CID 144595726

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 177406925) is ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1(CCCCc2ccco2)CCC(C)=CC1=O.
What is the InChIKey of ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is RCTRRODFODFONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-21-17(20)18(11-9-14(2)13-16(18)19)10-5-4-7-15-8-6-12-22-15/h6,8,12-13H,3-5,7,9-11H2,1-2H3.
What are the key properties of ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 177406925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).