3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)

C70H96N8O6 — CID 91425874

IUPAC3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)
SMILESC/C=C(\CC)c1cccc(OCCCc2cn(C)cn2)c1.C/C=C(\CC)c1cccc(OCCCc2cnc[nH]2)c1.C/C=C(\CC)c1cccc(OCCCc2cnc[nH]2)c1.CCC(O)(CC)c1cccc(O)c1.Cn1cnc(CCCO)c1
InChIInChI=1S/C18H24N2O.2C17H22N2O.C11H16O2.C7H12N2O/c1-4-15(5-2)16-8-6-10-18(12-16)21-11-7-9-17-13-20(3)14-19-17;2*1-3-14(4-2)15-7-5-9-17(11-15)20-10-6-8-16-12-18-13-19-16;1-3-11(13,4-2)9-6-5-7-10(12)8-9;1-9-5-7(8-6-9)3-2-4-10/h4,6,8,10,12-14H,5,7,9,11H2,1-3H3;2*3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,18,19);5-8,12-13H,3-4H2,1-2H3;5-6,10H,2-4H2,1H3/b15-4+;2*14-3+;;
InChIKeyLREUIVJNHUDMKR-VEMSAKFLSA-N
MW1145.59 g/mol
LogP15.46
Rot. Bonds27

About 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)

3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole) (PubChem CID 91425874) has the molecular formula C70H96N8O6 and a molecular weight of 1145.59 g/mol. Its IUPAC name is 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole).

Molecular Properties

Compound Name3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)
PubChem CID91425874
Molecular FormulaC70H96N8O6
Molecular Weight1145.59 g/mol
Exact Mass1144.75
IUPAC Name3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)
SMILESC/C=C(\CC)c1cccc(OCCCc2cn(C)cn2)c1.C/C=C(\CC)c1cccc(OCCCc2cnc[nH]2)c1.C/C=C(\CC)c1cccc(OCCCc2cnc[nH]2)c1.CCC(O)(CC)c1cccc(O)c1.Cn1cnc(CCCO)c1
InChIInChI=1S/C18H24N2O.2C17H22N2O.C11H16O2.C7H12N2O/c1-4-15(5-2)16-8-6-10-18(12-16)21-11-7-9-17-13-20(3)14-19-17;2*1-3-14(4-2)15-7-5-9-17(11-15)20-10-6-8-16-12-18-13-19-16;1-3-11(13,4-2)9-6-5-7-10(12)8-9;1-9-5-7(8-6-9)3-2-4-10/h4,6,8,10,12-14H,5,7,9,11H2,1-3H3;2*3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,18,19);5-8,12-13H,3-4H2,1-2H3;5-6,10H,2-4H2,1H3/b15-4+;2*14-3+;;
InChIKeyLREUIVJNHUDMKR-VEMSAKFLSA-N
XLogP15.46
TPSA181.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.59
LogP ≤ 515.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole) with MolForge

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Related Compounds

5-[3-[3-[(Z)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 21193554
5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 69026615
3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
CID 21193622
1-[3-[2-(1H-imidazol-5-yl)ethoxy]phenyl]propan-1-one
CID 21193610
bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate
CID 173285706
1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone
CID 11225518
3-[[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]methoxy]phenol
CID 166366605
1-methoxy-3-pent-2-en-3-ylbenzene
CID 54347548
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]imidazole
CID 21193484
5-[3-(2-phenoxyphenoxy)propyl]-1H-imidazole
CID 67692655
3-iodophenol;1-iodo-3-(3-phenylpropoxy)benzene;3-phenylpropan-1-ol
CID 159419091
2-cyclopropyl-4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde
CID 87137018

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)?
The IUPAC name of 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole) (CID 91425874) is 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole).
What is the SMILES notation for 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)?
The canonical SMILES for 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole) is C/C=C(\CC)c1cccc(OCCCc2cn(C)cn2)c1.C/C=C(\CC)c1cccc(OCCCc2cnc[nH]2)c1.C/C=C(\CC)c1cccc(OCCCc2cnc[nH]2)c1.CCC(O)(CC)c1cccc(O)c1.Cn1cnc(CCCO)c1.
What is the InChIKey of 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)?
The InChIKey is LREUIVJNHUDMKR-VEMSAKFLSA-N. The full InChI is InChI=1S/C18H24N2O.2C17H22N2O.C11H16O2.C7H12N2O/c1-4-15(5-2)16-8-6-10-18(12-16)21-11-7-9-17-13-20(3)14-19-17;2*1-3-14(4-2)15-7-5-9-17(11-15)20-10-6-8-16-12-18-13-19-16;1-3-11(13,4-2)9-6-5-7-10(12)8-9;1-9-5-7(8-6-9)3-2-4-10/h4,6,8,10,12-14H,5,7,9,11H2,1-3H3;2*3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,18,19);5-8,12-13H,3-4H2,1-2H3;5-6,10H,2-4H2,1H3/b15-4+;2*14-3+;;.
What are the key properties of 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)?
3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole) has a molecular weight of 1145.59 g/mol, XLogP of 15.46, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole) is sourced from PubChem (CID 91425874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).