methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate

C27H47NO2 — CID 162800600

IUPACmethyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCC=Cc1cc[nH]c1C(=O)OC
InChIInChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-28-26(25)27(29)30-2/h21-24,28H,3-20H2,1-2H3
InChIKeyJDEIXEYWOPXWJN-UHFFFAOYSA-N
MW417.68 g/mol
LogP8.86
Rot. Bonds20

About methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate

methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate (PubChem CID 162800600) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
PubChem CID162800600
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Namemethyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCC=Cc1cc[nH]c1C(=O)OC
InChIInChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-28-26(25)27(29)30-2/h21-24,28H,3-20H2,1-2H3
InChIKeyJDEIXEYWOPXWJN-UHFFFAOYSA-N
XLogP8.86
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(E)-docos-1-enyl]-1H-pyrrole
CID 173176733
2,3-bis[(E)-tetradec-1-enyl]-1H-pyrrole
CID 173177156
2,3-bis[(E)-octacos-1-enyl]-1H-pyrrole
CID 173176322
2,3-bis[(E)-tridec-1-enyl]-1H-pyrrole
CID 173177338
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
CID 139630470
methyl 3-hex-1-enylthiophene-2-carboxylate
CID 141160515
4-hept-1-enyl-1H-indole
CID 174657587
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170
1-[2-[(E)-dec-1-enyl]phenyl]ethanone
CID 11108026

Frequently Asked Questions

What is the IUPAC name of methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate (CID 162800600) is methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate is CCCCCCCCCCCCCCCCCCCC=Cc1cc[nH]c1C(=O)OC.
What is the InChIKey of methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate?
The InChIKey is JDEIXEYWOPXWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-28-26(25)27(29)30-2/h21-24,28H,3-20H2,1-2H3.
What are the key properties of methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate?
methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate has a molecular weight of 417.68 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 162800600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).