1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine

C28H39NO — CID 143378620

IUPAC1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine
SMILESC=C/C=C(C=C)/C(C)=C(\C(=C)/C=C\C(=C)OCCN1CCCC1)C(=CC)/C=C\CC
InChIInChI=1S/C28H39NO/c1-8-12-16-27(11-4)28(25(7)26(10-3)15-9-2)23(5)17-18-24(6)30-22-21-29-19-13-14-20-29/h9-12,15-18H,2-3,5-6,8,13-14,19-22H2,1,4,7H3/b16-12-,18-17-,26-15+,27-11+,28-25+
InChIKeyJPFVIVHVOXCLNG-SPLQARMESA-N
MW405.63 g/mol
LogP7.25
Rot. Bonds13

About 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine

1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine (PubChem CID 143378620) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine
PubChem CID143378620
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC Name1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine
SMILESC=C/C=C(C=C)/C(C)=C(\C(=C)/C=C\C(=C)OCCN1CCCC1)C(=CC)/C=C\CC
InChIInChI=1S/C28H39NO/c1-8-12-16-27(11-4)28(25(7)26(10-3)15-9-2)23(5)17-18-24(6)30-22-21-29-19-13-14-20-29/h9-12,15-18H,2-3,5-6,8,13-14,19-22H2,1,4,7H3/b16-12-,18-17-,26-15+,27-11+,28-25+
InChIKeyJPFVIVHVOXCLNG-SPLQARMESA-N
XLogP7.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 57.25
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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1-[2-(4-Methylpenta-1,3-dien-2-yloxy)ethyl]pyrrolidine
CID 90054690
1-[[5-methyl-4-[(Z)-3-methylpent-1-enyl]-3,6-dihydro-2H-pyran-6-yl]methyl]pyrrolidine
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(3S)-3-(6-ethylcyclohexa-1,5-dien-1-yl)oxy-1-methylpyrrolidine
CID 129059964
(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine
CID 129060012
1-[(5Z,7E)-7-butoxy-4-methylidenenona-5,7-dienyl]pyrrolidine
CID 129295757
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propyl]propane-1,3-diamine
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2,5-Dimethyl-3-[2-(4-nonylcyclohexa-2,4-dien-1-yl)oxyethyl]-1,3-oxazolidine
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ethane;1-[2-[(3Z)-6-methyl-5-methylidenehepta-1,3,6-trien-2-yl]oxyethyl]piperidine
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CID 141842631
CID 141842631
N-ethyl-N-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine?
The IUPAC name of 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine (CID 143378620) is 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine is C=C/C=C(C=C)/C(C)=C(\C(=C)/C=C\C(=C)OCCN1CCCC1)C(=CC)/C=C\CC.
What is the InChIKey of 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine?
The InChIKey is JPFVIVHVOXCLNG-SPLQARMESA-N. The full InChI is InChI=1S/C28H39NO/c1-8-12-16-27(11-4)28(25(7)26(10-3)15-9-2)23(5)17-18-24(6)30-22-21-29-19-13-14-20-29/h9-12,15-18H,2-3,5-6,8,13-14,19-22H2,1,4,7H3/b16-12-,18-17-,26-15+,27-11+,28-25+.
What are the key properties of 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine?
1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine has a molecular weight of 405.63 g/mol, XLogP of 7.25, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3Z,6E,8E)-8-ethenyl-6-[(Z,1E)-1-ethylidenepent-2-enyl]-7-methyl-5-methylideneundeca-1,3,6,8,10-pentaen-2-yl]oxyethyl]pyrrolidine is sourced from PubChem (CID 143378620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).