2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene

C39H72N4O2 — CID 142805850

IUPAC2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene
SMILESC/C=C(\C)OC1=CC=C(c2ncc(/C=C(\C=C/CC)OCC)n2CCCC)CCC1.C=CCCC.CC.CCNCC.CNC
InChIInChI=1S/C26H38N2O2.C5H10.C4H11N.C2H7N.C2H6/c1-6-10-14-25(29-9-4)19-23-20-27-26(28(23)18-11-7-2)22-13-12-15-24(17-16-22)30-21(5)8-3;2*1-3-5-4-2;1-3-2;1-2/h8,10,14,16-17,19-20H,6-7,9,11-13,15,18H2,1-5H3;3H,1,4-5H2,2H3;5H,3-4H2,1-2H3;3H,1-2H3;1-2H3/b14-10-,21-8+,25-19+;;;;
InChIKeyRQHXTRCRGJKCAN-NHLLEONSSA-N
MW629.03 g/mol
LogP10.87
Rot. Bonds15

About 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene

2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene (PubChem CID 142805850) has the molecular formula C39H72N4O2 and a molecular weight of 629.03 g/mol. Its IUPAC name is 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene.

Molecular Properties

Compound Name2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene
PubChem CID142805850
Molecular FormulaC39H72N4O2
Molecular Weight629.03 g/mol
Exact Mass628.57
IUPAC Name2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene
SMILESC/C=C(\C)OC1=CC=C(c2ncc(/C=C(\C=C/CC)OCC)n2CCCC)CCC1.C=CCCC.CC.CCNCC.CNC
InChIInChI=1S/C26H38N2O2.C5H10.C4H11N.C2H7N.C2H6/c1-6-10-14-25(29-9-4)19-23-20-27-26(28(23)18-11-7-2)22-13-12-15-24(17-16-22)30-21(5)8-3;2*1-3-5-4-2;1-3-2;1-2/h8,10,14,16-17,19-20H,6-7,9,11-13,15,18H2,1-5H3;3H,1,4-5H2,2H3;5H,3-4H2,1-2H3;3H,1-2H3;1-2H3/b14-10-,21-8+,25-19+;;;;
InChIKeyRQHXTRCRGJKCAN-NHLLEONSSA-N
XLogP10.87
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.03
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene?
The IUPAC name of 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene (CID 142805850) is 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene.
What is the SMILES notation for 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene?
The canonical SMILES for 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene is C/C=C(\C)OC1=CC=C(c2ncc(/C=C(\C=C/CC)OCC)n2CCCC)CCC1.C=CCCC.CC.CCNCC.CNC.
What is the InChIKey of 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene?
The InChIKey is RQHXTRCRGJKCAN-NHLLEONSSA-N. The full InChI is InChI=1S/C26H38N2O2.C5H10.C4H11N.C2H7N.C2H6/c1-6-10-14-25(29-9-4)19-23-20-27-26(28(23)18-11-7-2)22-13-12-15-24(17-16-22)30-21(5)8-3;2*1-3-5-4-2;1-3-2;1-2/h8,10,14,16-17,19-20H,6-7,9,11-13,15,18H2,1-5H3;3H,1,4-5H2,2H3;5H,3-4H2,1-2H3;3H,1-2H3;1-2H3/b14-10-,21-8+,25-19+;;;;.
What are the key properties of 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene?
2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene has a molecular weight of 629.03 g/mol, XLogP of 10.87, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-but-2-en-2-yl]oxycyclohepta-1,3-dien-1-yl]-1-butyl-5-[(1E,3Z)-2-ethoxyhexa-1,3-dienyl]imidazole;ethane;N-ethylethanamine;N-methylmethanamine;pent-1-ene is sourced from PubChem (CID 142805850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).