acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole

C35H62N2O2 — CID 142240293

IUPACacetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole
SMILESC=C(/C=C\C=C/CC)C(CCC)(CCC)c1nccn1C(C)C(/C=C\CC)=C/CC.CC.CC=O.CCOC
InChIInChI=1S/C28H44N2.C3H8O.C2H4O.C2H6/c1-8-13-15-16-18-24(6)28(20-11-4,21-12-5)27-29-22-23-30(27)25(7)26(17-10-3)19-14-9-2;1-3-4-2;1-2-3;1-2/h13-19,22-23,25H,6,8-12,20-21H2,1-5,7H3;3H2,1-2H3;2H,1H3;1-2H3/b15-13-,18-16-,19-14-,26-17+;;;
InChIKeyKDGPNAPBHLGIDU-ZSLVWTQESA-N
MW542.89 g/mol
LogP10.55
Rot. Bonds15

About acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole

acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole (PubChem CID 142240293) has the molecular formula C35H62N2O2 and a molecular weight of 542.89 g/mol. Its IUPAC name is acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole.

Molecular Properties

Compound Nameacetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole
PubChem CID142240293
Molecular FormulaC35H62N2O2
Molecular Weight542.89 g/mol
Exact Mass542.48
IUPAC Nameacetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole
SMILESC=C(/C=C\C=C/CC)C(CCC)(CCC)c1nccn1C(C)C(/C=C\CC)=C/CC.CC.CC=O.CCOC
InChIInChI=1S/C28H44N2.C3H8O.C2H4O.C2H6/c1-8-13-15-16-18-24(6)28(20-11-4,21-12-5)27-29-22-23-30(27)25(7)26(17-10-3)19-14-9-2;1-3-4-2;1-2-3;1-2/h13-19,22-23,25H,6,8-12,20-21H2,1-5,7H3;3H2,1-2H3;2H,1H3;1-2H3/b15-13-,18-16-,19-14-,26-17+;;;
InChIKeyKDGPNAPBHLGIDU-ZSLVWTQESA-N
XLogP10.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.89
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole with MolForge

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Related Compounds

4-((+/-)-(1H-imidazol-1-yl)-(E)-methylretinoate
CID 10786043
(R,2E,4E,6E,8E)-methyl 9-(3-(1H-imidazol-1-yl)-2,6,6-trimethylcyclohex-1-enyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 44421467
Methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 72821183
methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 11372428
2-[(1-Ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole
CID 69404652
2-[(1-Ethylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole
CID 69404747
2-(1-Dodecylcyclohexa-2,4-dien-1-yl)-1-undecan-2-ylimidazole
CID 69404861
2-[(1-Heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole
CID 69404909
1-Pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole
CID 69405062
1-Octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole
CID 69405431
2-[(1-Methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole
CID 69405507
2-[(1-Dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole
CID 69405571

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole?
The IUPAC name of acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole (CID 142240293) is acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole.
What is the SMILES notation for acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole?
The canonical SMILES for acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole is C=C(/C=C\C=C/CC)C(CCC)(CCC)c1nccn1C(C)C(/C=C\CC)=C/CC.CC.CC=O.CCOC.
What is the InChIKey of acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole?
The InChIKey is KDGPNAPBHLGIDU-ZSLVWTQESA-N. The full InChI is InChI=1S/C28H44N2.C3H8O.C2H4O.C2H6/c1-8-13-15-16-18-24(6)28(20-11-4,21-12-5)27-29-22-23-30(27)25(7)26(17-10-3)19-14-9-2;1-3-4-2;1-2-3;1-2/h13-19,22-23,25H,6,8-12,20-21H2,1-5,7H3;3H2,1-2H3;2H,1H3;1-2H3/b15-13-,18-16-,19-14-,26-17+;;;.
What are the key properties of acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole?
acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole has a molecular weight of 542.89 g/mol, XLogP of 10.55, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;methoxyethane;2-[(6Z,8Z)-5-methylidene-4-propylundeca-6,8-dien-4-yl]-1-[(Z,3E)-3-propylidenehept-4-en-2-yl]imidazole is sourced from PubChem (CID 142240293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).