ethane;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

C36H63NO — CID 143378619

IUPACethane;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
SMILESC=C/C=C(C=C)/C(C)=C(\C(=C)/C=C\C(=C)OCCN1CCCC1)C(C=CCC)=CC.CC.CC.CC.CC
InChIInChI=1S/C28H39NO.4C2H6/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;4*1-2/h9-12,15-18H,2-3,5-6,8,13-14,19-22H2,1,4,7H3;4*1-2H3/b16-12-,18-17-,26-15+,27-11+,28-25+;;;;
InChIKeyFFCWPODNXRUAQY-HZFCZIHGSA-N
MW525.91 g/mol
LogP11.36
Rot. Bonds13

About ethane;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

ethane;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 143378619) has the molecular formula C36H63NO and a molecular weight of 525.91 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID143378619
Molecular FormulaC36H63NO
Molecular Weight525.91 g/mol
Exact Mass525.49
IUPAC Nameethane;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
SMILESC=C/C=C(C=C)/C(C)=C(\C(=C)/C=C\C(=C)OCCN1CCCC1)C(C=CCC)=CC.CC.CC.CC.CC
InChIInChI=1S/C28H39NO.4C2H6/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;4*1-2/h9-12,15-18H,2-3,5-6,8,13-14,19-22H2,1,4,7H3;4*1-2H3/b16-12-,18-17-,26-15+,27-11+,28-25+;;;;
InChIKeyFFCWPODNXRUAQY-HZFCZIHGSA-N
XLogP11.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.91
LogP ≤ 511.36
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'}

Analyze ethane;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 with MolForge

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Related Compounds

1-[2-(5-Fluoro-2-methylcyclohepta-1,6-dien-1-yl)oxyethyl]pyrrolidine
CID 143167676
1-(2-Cyclohexa-1,5-dien-1-yloxyethyl)pyrrolidine
CID 17915424
1-[[5-methyl-4-[(Z)-3-methylpent-1-enyl]-3,6-dihydro-2H-pyran-6-yl]methyl]pyrrolidine
CID 129015908
1-[(5Z,7E)-7-butoxy-4-methylidenenona-5,7-dienyl]pyrrolidine
CID 129295757
ethane;1-[2-[(3Z)-6-methyl-5-methylidenehepta-1,3,6-trien-2-yl]oxyethyl]piperidine
CID 141825118
CID 141842631
CID 141842631
1-[2-(4-Methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine
CID 142818528
ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
CID 142980175
Ethane;1-[2-(5-fluoro-2-methylcyclohepta-1,6-dien-1-yl)oxyethyl]pyrrolidine
CID 143167675
3-(Cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine
CID 143529670
1-[2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethyl]pyrrolidine
CID 144107504
Ethane;1-[2-(2-methylcyclohexa-1,5-dien-1-yl)oxyethyl]pyrrolidine
CID 144722673

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 143378619) is ethane;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 ethane;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 ethane;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(C=CCC)=CC.CC.CC.CC.CC.
What is the InChIKey of ethane;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 FFCWPODNXRUAQY-HZFCZIHGSA-N. The full InChI is InChI=1S/C28H39NO.4C2H6/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;4*1-2/h9-12,15-18H,2-3,5-6,8,13-14,19-22H2,1,4,7H3;4*1-2H3/b16-12-,18-17-,26-15+,27-11+,28-25+;;;;.
What are the key properties of ethane;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?
ethane;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 525.91 g/mol, XLogP of 11.36, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 143378619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).