2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline

C28H43NO — CID 101454980

IUPAC2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline
SMILESCC1=C(C)C(C)C(C)=C1c1cccc2c1NC(CCCCCCOC(C)(C)C)CC2
InChIInChI=1S/C28H43NO/c1-19-20(2)22(4)26(21(19)3)25-15-12-13-23-16-17-24(29-27(23)25)14-10-8-9-11-18-30-28(5,6)7/h12-13,15,19,24,29H,8-11,14,16-18H2,1-7H3
InChIKeyOCJIWUVZLOEDNM-UHFFFAOYSA-N
MW409.66 g/mol
LogP7.94
Rot. Bonds8

About 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline

2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline (PubChem CID 101454980) has the molecular formula C28H43NO and a molecular weight of 409.66 g/mol. Its IUPAC name is 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline
PubChem CID101454980
Molecular FormulaC28H43NO
Molecular Weight409.66 g/mol
Exact Mass409.33
IUPAC Name2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline
SMILESCC1=C(C)C(C)C(C)=C1c1cccc2c1NC(CCCCCCOC(C)(C)C)CC2
InChIInChI=1S/C28H43NO/c1-19-20(2)22(4)26(21(19)3)25-15-12-13-23-16-17-24(29-27(23)25)14-10-8-9-11-18-30-28(5,6)7/h12-13,15,19,24,29H,8-11,14,16-18H2,1-7H3
InChIKeyOCJIWUVZLOEDNM-UHFFFAOYSA-N
XLogP7.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline (CID 101454980) is 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline is CC1=C(C)C(C)C(C)=C1c1cccc2c1NC(CCCCCCOC(C)(C)C)CC2.
What is the InChIKey of 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is OCJIWUVZLOEDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO/c1-19-20(2)22(4)26(21(19)3)25-15-12-13-23-16-17-24(29-27(23)25)14-10-8-9-11-18-30-28(5,6)7/h12-13,15,19,24,29H,8-11,14,16-18H2,1-7H3.
What are the key properties of 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline?
2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 409.66 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methylpropan-2-yl)oxy]hexyl]-8-(2,3,4,5-tetramethylcyclopenta-1,4-dien-1-yl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 101454980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).