5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole

C20H25N — CID 144789626

IUPAC5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole
SMILESC=CC(=C)C1=CCC(CC23C(C)=CC(CC)=CC2C3C)=N1
InChIInChI=1S/C20H25N/c1-6-13(3)19-9-8-17(21-19)12-20-14(4)10-16(7-2)11-18(20)15(20)5/h6,9-11,15,18H,1,3,7-8,12H2,2,4-5H3
InChIKeyBRAXZEZLFOUTGG-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.40
Rot. Bonds5

About 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole

5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole (PubChem CID 144789626) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole.

Molecular Properties

Compound Name5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole
PubChem CID144789626
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole
SMILESC=CC(=C)C1=CCC(CC23C(C)=CC(CC)=CC2C3C)=N1
InChIInChI=1S/C20H25N/c1-6-13(3)19-9-8-17(21-19)12-20-14(4)10-16(7-2)11-18(20)15(20)5/h6,9-11,15,18H,1,3,7-8,12H2,2,4-5H3
InChIKeyBRAXZEZLFOUTGG-UHFFFAOYSA-N
XLogP5.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 90837953
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CID 91595142
1,1,2,3-tetramethyl-6,10a-dihydro-5aH-cyclohepta[e]indol-3-ium
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3,3-Dimethyl-2-(3-methylhexan-2-yl)-5,6-dihydroindole
CID 123267246
4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine
CID 123388806
2,3,3,4-Tetramethyl-4,5-dihydroindole
CID 123861407
3-Methyl-7-methylidene-2-(2-methyl-1-prop-1-en-2-yl-4-propylcyclohexa-2,4-dien-1-yl)-3,4,5,6-tetrahydroazepine
CID 130217036
2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole
CID 134388296
(4E)-4-butylidene-6-[(2E,4Z)-7-ethyl-8,8-dimethylnona-2,4-dien-3-yl]-3-methylidene-2-propylpyridine
CID 138656648
5-ethenyl-2-(2,2,6-trimethylheptan-4-yl)-3H-pyrrole
CID 138747681
2-[(1Z)-1-cyclohexa-2,4-dien-1-ylidene-2-(2-methyl-1-prop-1-enylcyclopropyl)pent-4-enyl]-3,4-dihydropyridine
CID 139469841
N-[(2Z,4E,8Z)-20-ethenyl-5,9,13,15,17,17,18,21-octamethyl-16-methylidenedocosa-2,4,8,20-tetraen-3-yl]propan-2-imine
CID 142114736

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole?
The IUPAC name of 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole (CID 144789626) is 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole.
What is the SMILES notation for 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole?
The canonical SMILES for 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole is C=CC(=C)C1=CCC(CC23C(C)=CC(CC)=CC2C3C)=N1.
What is the InChIKey of 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole?
The InChIKey is BRAXZEZLFOUTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-6-13(3)19-9-8-17(21-19)12-20-14(4)10-16(7-2)11-18(20)15(20)5/h6,9-11,15,18H,1,3,7-8,12H2,2,4-5H3.
What are the key properties of 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole?
5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole has a molecular weight of 279.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dien-2-yl-2-[(4-ethyl-2,7-dimethyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)methyl]-3H-pyrrole is sourced from PubChem (CID 144789626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).