1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one

C48H60N2O5 — CID 56996389

About 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one

1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one (PubChem CID 56996389) has the molecular formula C48H60N2O5 and a molecular weight of 745.02 g/mol. Its IUPAC name is 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one.

Molecular Properties

• Compound Name: 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one
• PubChem CID: 56996389
• Molecular Formula: C48H60N2O5
• Molecular Weight: 745.02 g/mol
• Exact Mass: 744.45
• IUPAC Name: 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one
• SMILES: CCCCn1c2ccccc2c2cc(C(=O)CC(C)C(C)(C)OCCOC(C)(CO)C(C)CC(=O)c3ccc4c(c3)c3ccccc3n4CCCC)ccc21
• InChI: InChI=1S/C48H60N2O5/c1-8-10-24-49-41-18-14-12-16-37(41)39-30-35(20-22-43(39)49)45(52)28-33(3)47(5,6)54-26-27-55-48(7,32-51)34(4)29-46(53)36-21-23-44-40(31-36)38-17-13-15-19-42(38)50(44)25-11-9-2/h12-23,30-31,33-34,51H,8-11,24-29,32H2,1-7H3
• InChIKey: IBPVETLREWQLSK-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 82.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.02
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one?

The IUPAC name of 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one (CID 56996389) is 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one.

What is the SMILES notation for 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one?

The canonical SMILES for 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one is CCCCn1c2ccccc2c2cc(C(=O)CC(C)C(C)(C)OCCOC(C)(CO)C(C)CC(=O)c3ccc4c(c3)c3ccccc3n4CCCC)ccc21.

What is the InChIKey of 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one?

The InChIKey is IBPVETLREWQLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2O5/c1-8-10-24-49-41-18-14-12-16-37(41)39-30-35(20-22-43(39)49)45(52)28-33(3)47(5,6)54-26-27-55-48(7,32-51)34(4)29-46(53)36-21-23-44-40(31-36)38-17-13-15-19-42(38)50(44)25-11-9-2/h12-23,30-31,33-34,51H,8-11,24-29,32H2,1-7H3.

What are the key properties of 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one?

1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one has a molecular weight of 745.02 g/mol, XLogP of 11.18, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9-butylcarbazol-3-yl)-4-[2-[5-(9-butylcarbazol-3-yl)-2,3-dimethyl-5-oxopentan-2-yl]oxyethoxy]-5-hydroxy-3,4-dimethylpentan-1-one is sourced from PubChem (CID 56996389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).