1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine

C17H31NO — CID 143435434

IUPAC1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine
SMILESC/C=C(\C=C/COCC1CCCN1CCCC)CC
InChIInChI=1S/C17H31NO/c1-4-7-12-18-13-8-11-17(18)15-19-14-9-10-16(5-2)6-3/h5,9-10,17H,4,6-8,11-15H2,1-3H3/b10-9-,16-5-
InChIKeyOYCPNPDQKZZNCG-NPPIHSNYSA-N
MW265.44 g/mol
LogP4.18
Rot. Bonds9

About 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine

1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine (PubChem CID 143435434) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine
PubChem CID143435434
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine
SMILESC/C=C(\C=C/COCC1CCCN1CCCC)CC
InChIInChI=1S/C17H31NO/c1-4-7-12-18-13-8-11-17(18)15-19-14-9-10-16(5-2)6-3/h5,9-10,17H,4,6-8,11-15H2,1-3H3/b10-9-,16-5-
InChIKeyOYCPNPDQKZZNCG-NPPIHSNYSA-N
XLogP4.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Cyclohexa-1,3-dien-1-ylmethoxy)-1,2-dimethylpyrrolidine
CID 67950924
1-[1-(6-Methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-(methoxymethyl)pyrrolidine
CID 89688833
ethane;(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
CID 142980175
(2S)-1-(cyclohexa-2,4-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine
CID 143093350
3-(Cyclohexa-1,3-dien-1-ylmethoxy)-1-methylpyrrolidine
CID 143529670
2-[[(2E,4E,6Z)-5-ethenyl-11-[(3E)-hexa-1,3,5-trien-3-yl]oxy-6-methoxy-8-methylideneundeca-2,4,6-trien-3-yl]oxymethyl]-1-methylpyrrolidine
CID 143976883
(2E)-1-methyl-3-methylidene-2-[(E)-2-[(1-methylpyrrolidin-2-yl)methoxy]but-2-enylidene]pyrrole
CID 156080728
3-(Cyclohexa-1,3-dien-1-ylmethoxy)-1-ethylpyrrolidine
CID 169835818
carbon monoxide;[(E)-3-(cyclohexen-1-yl)-1-ethoxy-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-enylidene]tungsten
CID 11376891
[(E)-3-(cyclohexen-1-yl)-1-ethoxy-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-enylidene]tungsten
CID 11376892
(2S)-1-(cyclopenta-1,3-dien-1-ylmethyl)-2-(methoxymethyl)pyrrolidine
CID 89305211
(2R)-2-ethyl-1-[2-[(Z,2E)-2-ethylidenepent-3-enoxy]ethyl]-1-methylpyrrolidin-1-ium
CID 142980176

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine?
The IUPAC name of 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine (CID 143435434) is 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine.
What is the SMILES notation for 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine?
The canonical SMILES for 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine is C/C=C(\C=C/COCC1CCCN1CCCC)CC.
What is the InChIKey of 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine?
The InChIKey is OYCPNPDQKZZNCG-NPPIHSNYSA-N. The full InChI is InChI=1S/C17H31NO/c1-4-7-12-18-13-8-11-17(18)15-19-14-9-10-16(5-2)6-3/h5,9-10,17H,4,6-8,11-15H2,1-3H3/b10-9-,16-5-.
What are the key properties of 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine?
1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine has a molecular weight of 265.44 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[(2Z,4Z)-4-ethylhexa-2,4-dienoxy]methyl]pyrrolidine is sourced from PubChem (CID 143435434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).