ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine

C24H41NO2 — CID 143435316

IUPACethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
SMILESC/C=C(\C=C/CC)COC1=CC=C(OC[C@H]2CCCN2)C=CC1.CC.CC
InChIInChI=1S/C20H29NO2.2C2H6/c1-3-5-8-17(4-2)15-22-19-10-6-11-20(13-12-19)23-16-18-9-7-14-21-18;2*1-2/h4-6,8,11-13,18,21H,3,7,9-10,14-16H2,1-2H3;2*1-2H3/b8-5-,17-4+;;/t18-;;/m1../s1
InChIKeyBNEMGNKMGQGWCA-AEXAAIKXSA-N
MW375.60 g/mol
LogP6.46
Rot. Bonds8

About ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine

ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine (PubChem CID 143435316) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine.

Molecular Properties

Compound Nameethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
PubChem CID143435316
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Nameethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
SMILESC/C=C(\C=C/CC)COC1=CC=C(OC[C@H]2CCCN2)C=CC1.CC.CC
InChIInChI=1S/C20H29NO2.2C2H6/c1-3-5-8-17(4-2)15-22-19-10-6-11-20(13-12-19)23-16-18-9-7-14-21-18;2*1-2/h4-6,8,11-13,18,21H,3,7,9-10,14-16H2,1-2H3;2*1-2H3/b8-5-,17-4+;;/t18-;;/m1../s1
InChIKeyBNEMGNKMGQGWCA-AEXAAIKXSA-N
XLogP6.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine;ethane;2-(trifluoromethyl)buta-1,3-diene
CID 143435286
2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
CID 142125216
ethane;2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
CID 143435369
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
2-(5-Ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)pyrrolidine
CID 145138570
ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
CID 145472648
(2R)-2-[[(1E,3E,5Z)-1-[(E)-but-2-enoxy]hepta-1,3,5-trien-4-yl]oxymethyl]pyrrolidine
CID 143435287
(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435317
(2R)-2-[[4-[(E)-but-2-en-2-yl]oxycyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
CID 143435349
2-[[(2Z,5E)-5-[(2E,4Z)-hepta-2,4,6-trienoxy]octa-2,5,7-trienoxy]methyl]pyrrolidine
CID 143435370
(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
CID 145472649
3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine
CID 153349242

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine?
The IUPAC name of ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine (CID 143435316) is ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine.
What is the SMILES notation for ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine?
The canonical SMILES for ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine is C/C=C(\C=C/CC)COC1=CC=C(OC[C@H]2CCCN2)C=CC1.CC.CC.
What is the InChIKey of ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine?
The InChIKey is BNEMGNKMGQGWCA-AEXAAIKXSA-N. The full InChI is InChI=1S/C20H29NO2.2C2H6/c1-3-5-8-17(4-2)15-22-19-10-6-11-20(13-12-19)23-16-18-9-7-14-21-18;2*1-2/h4-6,8,11-13,18,21H,3,7,9-10,14-16H2,1-2H3;2*1-2H3/b8-5-,17-4+;;/t18-;;/m1../s1.
What are the key properties of ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine?
ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine has a molecular weight of 375.60 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine is sourced from PubChem (CID 143435316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).