ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane

C29H57N3O — CID 142043444

IUPACethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane
SMILESCC.CC.CCCCCC/C=C/C1CCCC1.CO.[H]/N=C(\CCCCC(=C)C)n1ccnc1
InChIInChI=1S/C13H24.C11H17N3.2C2H6.CH4O/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;1-10(2)5-3-4-6-11(12)14-8-7-13-9-14;3*1-2/h7,10,13H,2-6,8-9,11-12H2,1H3;7-9,12H,1,3-6H2,2H3;2*1-2H3;2H,1H3/b10-7+;12-11+;;;
InChIKeySOYRKSMGMSXQRU-RDCZXGSBSA-N
MW463.80 g/mol
LogP9.21
Rot. Bonds11

About ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane

ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane (PubChem CID 142043444) has the molecular formula C29H57N3O and a molecular weight of 463.80 g/mol. Its IUPAC name is ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane.

Molecular Properties

Compound Nameethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane
PubChem CID142043444
Molecular FormulaC29H57N3O
Molecular Weight463.80 g/mol
Exact Mass463.45
IUPAC Nameethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane
SMILESCC.CC.CCCCCC/C=C/C1CCCC1.CO.[H]/N=C(\CCCCC(=C)C)n1ccnc1
InChIInChI=1S/C13H24.C11H17N3.2C2H6.CH4O/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;1-10(2)5-3-4-6-11(12)14-8-7-13-9-14;3*1-2/h7,10,13H,2-6,8-9,11-12H2,1H3;7-9,12H,1,3-6H2,2H3;2*1-2H3;2H,1H3/b10-7+;12-11+;;;
InChIKeySOYRKSMGMSXQRU-RDCZXGSBSA-N
XLogP9.21
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.80
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,7-Dimethyloct-6-en-1-yl)-1H-imidazole
CID 71367182
2-[3-ethyl-2-[(E)-heptadec-8-enyl]imidazol-1-ium-1-yl]ethanol
CID 16205236
2-imidazol-1-ylethanol;2-octadec-9-enyl-4,5-dihydro-1H-imidazole
CID 66794068
1-(2-Heptadec-8-enylimidazol-1-yl)ethanol
CID 70134311
2-[3-[2,4-Bis(2-methylprop-1-enyl)cyclopentyl]-2-methylpropyl]-1,3-dimethylimidazol-1-ium
CID 130217545
2-[2-[(Z)-heptadec-8-enyl]imidazol-1-yl]ethanol
CID 142644269
1-[[(1S)-4-methylcyclohex-3-en-1-yl]methyl]imidazole
CID 150497940
2-imidazol-1-ylethanol;2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazole
CID 158317883
1-[(E)-2-butylhex-4-enyl]-3-methylimidazol-3-ium
CID 162423577
1-[(5E,11Z)-13-ethyl-5-(2-ethyldecyl)-11-undecan-3-ylhenicosa-5,11-dienyl]imidazole
CID 174046095
2-[Cyclohex-3-en-1-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]ethanol
CID 45207556
2-[2-(6-Methylhept-5-en-2-yl)imidazol-1-yl]ethanol
CID 56754070

Frequently Asked Questions

What is the IUPAC name of ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane?
The IUPAC name of ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane (CID 142043444) is ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane.
What is the SMILES notation for ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane?
The canonical SMILES for ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane is CC.CC.CCCCCC/C=C/C1CCCC1.CO.[H]/N=C(\CCCCC(=C)C)n1ccnc1.
What is the InChIKey of ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane?
The InChIKey is SOYRKSMGMSXQRU-RDCZXGSBSA-N. The full InChI is InChI=1S/C13H24.C11H17N3.2C2H6.CH4O/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;1-10(2)5-3-4-6-11(12)14-8-7-13-9-14;3*1-2/h7,10,13H,2-6,8-9,11-12H2,1H3;7-9,12H,1,3-6H2,2H3;2*1-2H3;2H,1H3/b10-7+;12-11+;;;.
What are the key properties of ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane?
ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane has a molecular weight of 463.80 g/mol, XLogP of 9.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-imidazol-1-yl-6-methylhept-6-en-1-imine;methanol;[(E)-oct-1-enyl]cyclopentane is sourced from PubChem (CID 142043444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).