3-dodecyl-2-ethyl-1H-pyrrole

C18H33N — CID 155659713

IUPAC3-dodecyl-2-ethyl-1H-pyrrole
SMILESCCCCCCCCCCCCc1cc[nH]c1CC
InChIInChI=1S/C18H33N/c1-3-5-6-7-8-9-10-11-12-13-14-17-15-16-19-18(17)4-2/h15-16,19H,3-14H2,1-2H3
InChIKeyKBGIMVXSVBUNSH-UHFFFAOYSA-N
MW263.47 g/mol
LogP6.04
Rot. Bonds12

About 3-dodecyl-2-ethyl-1H-pyrrole

3-dodecyl-2-ethyl-1H-pyrrole (PubChem CID 155659713) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is 3-dodecyl-2-ethyl-1H-pyrrole.

Molecular Properties

Compound Name3-dodecyl-2-ethyl-1H-pyrrole
PubChem CID155659713
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Name3-dodecyl-2-ethyl-1H-pyrrole
SMILESCCCCCCCCCCCCc1cc[nH]c1CC
InChIInChI=1S/C18H33N/c1-3-5-6-7-8-9-10-11-12-13-14-17-15-16-19-18(17)4-2/h15-16,19H,3-14H2,1-2H3
InChIKeyKBGIMVXSVBUNSH-UHFFFAOYSA-N
XLogP6.04
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihexadecyl-1H-pyrrole
CID 175695832
2-methyl-3-pentadecyl-1H-pyrrole
CID 173176418
2-methyl-3-tetracosyl-1H-pyrrole
CID 173176335
3-hexyl-1H-pyrrol-2-ol
CID 140967880
2-methyl-3-tetradecyl-1H-pyrrole;hydrobromide
CID 174987757
(2-pentyl-1H-pyrrol-3-yl)methanol
CID 67828685
3-docosyl-1H-pyrrole-2-carbaldehyde
CID 163030493
3-icosyl-1H-pyrrole-2-carbaldehyde
CID 162936507
3-hydroxy-4-octadecyl-1H-pyridin-2-one
CID 151285880
(2-ethyl-1H-pyrrol-3-yl)methanol
CID 174935914
2-pentyl-1H-pyrrol-3-amine
CID 69371846
1-dodecyl-2-hexylbenzene
CID 19371073

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-ethyl-1H-pyrrole?
The IUPAC name of 3-dodecyl-2-ethyl-1H-pyrrole (CID 155659713) is 3-dodecyl-2-ethyl-1H-pyrrole.
What is the SMILES notation for 3-dodecyl-2-ethyl-1H-pyrrole?
The canonical SMILES for 3-dodecyl-2-ethyl-1H-pyrrole is CCCCCCCCCCCCc1cc[nH]c1CC.
What is the InChIKey of 3-dodecyl-2-ethyl-1H-pyrrole?
The InChIKey is KBGIMVXSVBUNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N/c1-3-5-6-7-8-9-10-11-12-13-14-17-15-16-19-18(17)4-2/h15-16,19H,3-14H2,1-2H3.
What are the key properties of 3-dodecyl-2-ethyl-1H-pyrrole?
3-dodecyl-2-ethyl-1H-pyrrole has a molecular weight of 263.47 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-ethyl-1H-pyrrole is sourced from PubChem (CID 155659713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).