5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole

C16H23NO — CID 162524709

IUPAC5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole
SMILESC=CC1=C(/C(=C/C(=C\C)OC)C(=C)C)CCN1C
InChIInChI=1S/C16H23NO/c1-7-13(18-6)11-15(12(3)4)14-9-10-17(5)16(14)8-2/h7-8,11H,2-3,9-10H2,1,4-6H3/b13-7+,15-11+
InChIKeyFAKVYIWVZLPOHC-SWZCAMMWSA-N
MW245.37 g/mol
LogP3.81
Rot. Bonds5

About 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole

5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole (PubChem CID 162524709) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole
PubChem CID162524709
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole
SMILESC=CC1=C(/C(=C/C(=C\C)OC)C(=C)C)CCN1C
InChIInChI=1S/C16H23NO/c1-7-13(18-6)11-15(12(3)4)14-9-10-17(5)16(14)8-2/h7-8,11H,2-3,9-10H2,1,4-6H3/b13-7+,15-11+
InChIKeyFAKVYIWVZLPOHC-SWZCAMMWSA-N
XLogP3.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 123441839
2-(2-Methoxyprop-2-enylidene)-1-methyl-3-methylidenepiperidine
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CID 123996601
2,6-bis(ethenyl)-4-methyl-3-[(E)-2-methylbut-2-enyl]-5-[(Z)-prop-1-enyl]-1,4-oxazine
CID 129214836
(5E)-N-butyl-7-methoxy-N-methyl-4-methylideneocta-5,7-dien-1-amine
CID 139419803
N-methyl-N-[[(3Z,5Z,9E)-2-methyl-8-methylidene-2,7-dihydrooxecin-9-yl]methyl]prop-2-en-1-amine
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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole?
The IUPAC name of 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole (CID 162524709) is 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole.
What is the SMILES notation for 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole?
The canonical SMILES for 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole is C=CC1=C(/C(=C/C(=C\C)OC)C(=C)C)CCN1C.
What is the InChIKey of 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole?
The InChIKey is FAKVYIWVZLPOHC-SWZCAMMWSA-N. The full InChI is InChI=1S/C16H23NO/c1-7-13(18-6)11-15(12(3)4)14-9-10-17(5)16(14)8-2/h7-8,11H,2-3,9-10H2,1,4-6H3/b13-7+,15-11+.
What are the key properties of 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole?
5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole has a molecular weight of 245.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4-[(3E,5E)-5-methoxy-2-methylhepta-1,3,5-trien-3-yl]-1-methyl-2,3-dihydropyrrole is sourced from PubChem (CID 162524709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).