methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate

C18H22O3 — CID 145259709

IUPACmethyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
SMILESC=CC1CCC2Oc3c(CCCC(=O)OC)cccc3C12
InChIInChI=1S/C18H22O3/c1-3-12-10-11-15-17(12)14-8-4-6-13(18(14)21-15)7-5-9-16(19)20-2/h3-4,6,8,12,15,17H,1,5,7,9-11H2,2H3
InChIKeyOYPNTXBXUBVAKP-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.62
Rot. Bonds5

About methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate

methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate (PubChem CID 145259709) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
PubChem CID145259709
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
SMILESC=CC1CCC2Oc3c(CCCC(=O)OC)cccc3C12
InChIInChI=1S/C18H22O3/c1-3-12-10-11-15-17(12)14-8-4-6-13(18(14)21-15)7-5-9-16(19)20-2/h3-4,6,8,12,15,17H,1,5,7,9-11H2,2H3
InChIKeyOYPNTXBXUBVAKP-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate with MolForge

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Related Compounds

methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 145379608
methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
CID 118533906
methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 129239060
4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 168890024
2-nitrooxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 168890043
2-(2-nitrooxyacetyl)oxyethyl 4-[1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 168890061
methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 163811405
(E)-1-(5-butyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl)oct-1-en-6-yn-3-ol
CID 155258442
methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 154429211
methyl 4-[(2S,3'R,4'S)-3'-hydroxy-4'-(hydroxymethyl)spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-yl]butanoate
CID 138563470
methyl 4-[(3S,5R)-12-bromo-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
CID 18601237
[(3aR,8bR)-1-(hydroxymethyl)-5-(4-methoxy-4-oxobutyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-yl] naphthalene-2-carboxylate
CID 67832531

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate?
The IUPAC name of methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate (CID 145259709) is methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate.
What is the SMILES notation for methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate?
The canonical SMILES for methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate is C=CC1CCC2Oc3c(CCCC(=O)OC)cccc3C12.
What is the InChIKey of methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate?
The InChIKey is OYPNTXBXUBVAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-12-10-11-15-17(12)14-8-4-6-13(18(14)21-15)7-5-9-16(19)20-2/h3-4,6,8,12,15,17H,1,5,7,9-11H2,2H3.
What are the key properties of methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate?
methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate has a molecular weight of 286.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate is sourced from PubChem (CID 145259709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).