[3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate

C20H27NO4 — CID 139030424

IUPAC[3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate
SMILESCCCCC1=C(/C=C/C(=O)OC)CCC(OC(=O)c2cccn2C)C1
InChIInChI=1S/C20H27NO4/c1-4-5-7-16-14-17(11-9-15(16)10-12-19(22)24-3)25-20(23)18-8-6-13-21(18)2/h6,8,10,12-13,17H,4-5,7,9,11,14H2,1-3H3/b12-10+
InChIKeyNBWIFRJFHJWEGC-ZRDIBKRKSA-N
MW345.44 g/mol
LogP3.95
Rot. Bonds7

About [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate

[3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 139030424) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate
PubChem CID139030424
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate
SMILESCCCCC1=C(/C=C/C(=O)OC)CCC(OC(=O)c2cccn2C)C1
InChIInChI=1S/C20H27NO4/c1-4-5-7-16-14-17(11-9-15(16)10-12-19(22)24-3)25-20(23)18-8-6-13-21(18)2/h6,8,10,12-13,17H,4-5,7,9,11,14H2,1-3H3/b12-10+
InChIKeyNBWIFRJFHJWEGC-ZRDIBKRKSA-N
XLogP3.95
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate (CID 139030424) is [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate is CCCCC1=C(/C=C/C(=O)OC)CCC(OC(=O)c2cccn2C)C1.
What is the InChIKey of [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is NBWIFRJFHJWEGC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H27NO4/c1-4-5-7-16-14-17(11-9-15(16)10-12-19(22)24-3)25-20(23)18-8-6-13-21(18)2/h6,8,10,12-13,17H,4-5,7,9,11,14H2,1-3H3/b12-10+.
What are the key properties of [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate?
[3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 139030424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).