2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole

C19H31N — CID 156570794

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole
SMILESCCCCCc1ccc(C/C=C(\C)CCC=C(C)C)[nH]1
InChIInChI=1S/C19H31N/c1-5-6-7-11-18-14-15-19(20-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,20H,5-8,10-11,13H2,1-4H3/b17-12+
InChIKeyKCUAKVBUMMOZDX-SFQUDFHCSA-N
MW273.46 g/mol
LogP5.98
Rot. Bonds9

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole (PubChem CID 156570794) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole
PubChem CID156570794
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole
SMILESCCCCCc1ccc(C/C=C(\C)CCC=C(C)C)[nH]1
InChIInChI=1S/C19H31N/c1-5-6-7-11-18-14-15-19(20-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,20H,5-8,10-11,13H2,1-4H3/b17-12+
InChIKeyKCUAKVBUMMOZDX-SFQUDFHCSA-N
XLogP5.98
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
2-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole
CID 53325757
2,6-dimethyltetradeca-2,6-diene
CID 57189781
4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione
CID 74932526
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
CID 146436192
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione
CID 153143290
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
(8E)-9,13-dimethyltetradeca-8,12-dien-6-ol
CID 15717608

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole (CID 156570794) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole is CCCCCc1ccc(C/C=C(\C)CCC=C(C)C)[nH]1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole?
The InChIKey is KCUAKVBUMMOZDX-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H31N/c1-5-6-7-11-18-14-15-19(20-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,20H,5-8,10-11,13H2,1-4H3/b17-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole has a molecular weight of 273.46 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole is sourced from PubChem (CID 156570794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).