2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole

C18H31N — CID 88589153

IUPAC2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
SMILESC=C(C)/C(C)=C/C(C)C1N=C(CC)C(C)(C)C1(C)C
InChIInChI=1S/C18H31N/c1-10-15-17(6,7)18(8,9)16(19-15)14(5)11-13(4)12(2)3/h11,14,16H,2,10H2,1,3-9H3/b13-11+
InChIKeyIGYKVNPSNHHLAA-ACCUITESSA-N
MW261.45 g/mol
LogP5.43
Rot. Bonds4

About 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole

2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole (PubChem CID 88589153) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole.

Molecular Properties

Compound Name2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
PubChem CID88589153
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
SMILESC=C(C)/C(C)=C/C(C)C1N=C(CC)C(C)(C)C1(C)C
InChIInChI=1S/C18H31N/c1-10-15-17(6,7)18(8,9)16(19-15)14(5)11-13(4)12(2)3/h11,14,16H,2,10H2,1,3-9H3/b13-11+
InChIKeyIGYKVNPSNHHLAA-ACCUITESSA-N
XLogP5.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole?
The IUPAC name of 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole (CID 88589153) is 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole.
What is the SMILES notation for 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole?
The canonical SMILES for 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole is C=C(C)/C(C)=C/C(C)C1N=C(CC)C(C)(C)C1(C)C.
What is the InChIKey of 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole?
The InChIKey is IGYKVNPSNHHLAA-ACCUITESSA-N. The full InChI is InChI=1S/C18H31N/c1-10-15-17(6,7)18(8,9)16(19-15)14(5)11-13(4)12(2)3/h11,14,16H,2,10H2,1,3-9H3/b13-11+.
What are the key properties of 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole?
2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole has a molecular weight of 261.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole is sourced from PubChem (CID 88589153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).