5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol

C52H74N2O3 — CID 158914275

IUPAC5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol
SMILESCC(C)(C)CC1=CCc2ccccc21.CC(C)(C)Cc1cnc[nH]1.CC(C)Cc1ccc(O)c(O)c1.CC(C)Cc1ccc(O)cc1.CC(C)Cc1ccccc1
InChIInChI=1S/C14H18.C10H14O2.C10H14O.C10H14.C8H14N2/c1-14(2,3)10-12-9-8-11-6-4-5-7-13(11)12;1-7(2)5-8-3-4-9(11)10(12)6-8;1-8(2)7-9-3-5-10(11)6-4-9;1-9(2)8-10-6-4-3-5-7-10;1-8(2,3)4-7-5-9-6-10-7/h4-7,9H,8,10H2,1-3H3;3-4,6-7,11-12H,5H2,1-2H3;3-6,8,11H,7H2,1-2H3;3-7,9H,8H2,1-2H3;5-6H,4H2,1-3H3,(H,9,10)
InChIKeyJHAMQTTZMXTFMW-UHFFFAOYSA-N
MW775.18 g/mol
LogP13.83
Rot. Bonds8

About 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol

5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol (PubChem CID 158914275) has the molecular formula C52H74N2O3 and a molecular weight of 775.18 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol
PubChem CID158914275
Molecular FormulaC52H74N2O3
Molecular Weight775.18 g/mol
Exact Mass774.57
IUPAC Name5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol
SMILESCC(C)(C)CC1=CCc2ccccc21.CC(C)(C)Cc1cnc[nH]1.CC(C)Cc1ccc(O)c(O)c1.CC(C)Cc1ccc(O)cc1.CC(C)Cc1ccccc1
InChIInChI=1S/C14H18.C10H14O2.C10H14O.C10H14.C8H14N2/c1-14(2,3)10-12-9-8-11-6-4-5-7-13(11)12;1-7(2)5-8-3-4-9(11)10(12)6-8;1-8(2)7-9-3-5-10(11)6-4-9;1-9(2)8-10-6-4-3-5-7-10;1-8(2,3)4-7-5-9-6-10-7/h4-7,9H,8,10H2,1-3H3;3-4,6-7,11-12H,5H2,1-2H3;3-6,8,11H,7H2,1-2H3;3-7,9H,8H2,1-2H3;5-6H,4H2,1-3H3,(H,9,10)
InChIKeyJHAMQTTZMXTFMW-UHFFFAOYSA-N
XLogP13.83
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.18
LogP ≤ 513.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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5-(9H-fluoren-2-ylmethyl)-1H-imidazole
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2,2-dimethylbutane;bis(2,2-dimethylpropylbenzene);5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indole;ethane
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CID 18971166
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18500578
4-[2-methyl-3-[4-(2-methylpropyl)phenyl]propyl]phenol
CID 166697370
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19953357
2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22144096
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 101022375

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol?
The IUPAC name of 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol (CID 158914275) is 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol?
The canonical SMILES for 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol is CC(C)(C)CC1=CCc2ccccc21.CC(C)(C)Cc1cnc[nH]1.CC(C)Cc1ccc(O)c(O)c1.CC(C)Cc1ccc(O)cc1.CC(C)Cc1ccccc1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol?
The InChIKey is JHAMQTTZMXTFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18.C10H14O2.C10H14O.C10H14.C8H14N2/c1-14(2,3)10-12-9-8-11-6-4-5-7-13(11)12;1-7(2)5-8-3-4-9(11)10(12)6-8;1-8(2)7-9-3-5-10(11)6-4-9;1-9(2)8-10-6-4-3-5-7-10;1-8(2,3)4-7-5-9-6-10-7/h4-7,9H,8,10H2,1-3H3;3-4,6-7,11-12H,5H2,1-2H3;3-6,8,11H,7H2,1-2H3;3-7,9H,8H2,1-2H3;5-6H,4H2,1-3H3,(H,9,10).
What are the key properties of 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol?
5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol has a molecular weight of 775.18 g/mol, XLogP of 13.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-1H-imidazole;3-(2,2-dimethylpropyl)-1H-indene;2-methylpropylbenzene;4-(2-methylpropyl)benzene-1,2-diol;4-(2-methylpropyl)phenol is sourced from PubChem (CID 158914275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).