5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole

C13H21N — CID 142977275

IUPAC5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole
SMILESCC/C=C\C=C(/CC)C1(C)C=CCN1
InChIInChI=1S/C13H21N/c1-4-6-7-9-12(5-2)13(3)10-8-11-14-13/h6-10,14H,4-5,11H2,1-3H3/b7-6-,12-9+
InChIKeyNCCBSOVBNPQQIS-IYNHQRNQSA-N
MW191.32 g/mol
LogP3.21
Rot. Bonds4

About 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole

5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole (PubChem CID 142977275) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole.

Molecular Properties

Compound Name5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole
PubChem CID142977275
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole
SMILESCC/C=C\C=C(/CC)C1(C)C=CCN1
InChIInChI=1S/C13H21N/c1-4-6-7-9-12(5-2)13(3)10-8-11-14-13/h6-10,14H,4-5,11H2,1-3H3/b7-6-,12-9+
InChIKeyNCCBSOVBNPQQIS-IYNHQRNQSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(3E,5Z)-octa-3,5-dien-3-yl]piperidine-4-carbonitrile
CID 143030524
(3Z,5Z)-6-ethyl-7,8-dimethylnona-3,5-diene
CID 143683462
(5E)-octa-3,5-diene
CID 173104147
ethane;(2E,4Z)-hepta-2,4-dien-2-ol
CID 142115176
[(2Z,4Z)-hepta-2,4-dien-2-yl]-methoxyazanium
CID 142322439
(2E,4E)-2-methylhepta-2,4-dien-1-ol
CID 173250100
(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile
CID 167485877
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
(2E,4Z)-2-ethenylhepta-2,4-dienal
CID 129060259
2,3-dihydro-1H-pyrazole;hexa-1,3-diene
CID 174947350
(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile
CID 126595988
(3E,5E,7E)-3-methyl-5-(trifluoromethyl)deca-3,5,7-triene
CID 145113868

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole?
The IUPAC name of 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole (CID 142977275) is 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole.
What is the SMILES notation for 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole?
The canonical SMILES for 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole is CC/C=C\C=C(/CC)C1(C)C=CCN1.
What is the InChIKey of 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole?
The InChIKey is NCCBSOVBNPQQIS-IYNHQRNQSA-N. The full InChI is InChI=1S/C13H21N/c1-4-6-7-9-12(5-2)13(3)10-8-11-14-13/h6-10,14H,4-5,11H2,1-3H3/b7-6-,12-9+.
What are the key properties of 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole?
5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole has a molecular weight of 191.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[(3E,5Z)-octa-3,5-dien-3-yl]-1,2-dihydropyrrole is sourced from PubChem (CID 142977275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).