2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate

C26H35NO3 — CID 56669599

IUPAC2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate
SMILESCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC(C)C)cc21
InChIInChI=1S/C26H35NO3/c1-4-5-6-7-8-11-16-27-24-13-10-9-12-22(24)23-15-14-21(17-25(23)27)29-19-26(28)30-18-20(2)3/h9-10,12-15,17,20H,4-8,11,16,18-19H2,1-3H3
InChIKeyLTDTZMJWUVQVQX-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.73
Rot. Bonds12

About 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate

2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate (PubChem CID 56669599) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate.

Molecular Properties

Compound Name2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate
PubChem CID56669599
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate
SMILESCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC(C)C)cc21
InChIInChI=1S/C26H35NO3/c1-4-5-6-7-8-11-16-27-24-13-10-9-12-22(24)23-15-14-21(17-25(23)27)29-19-26(28)30-18-20(2)3/h9-10,12-15,17,20H,4-8,11,16,18-19H2,1-3H3
InChIKeyLTDTZMJWUVQVQX-UHFFFAOYSA-N
XLogP6.73
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate?
The IUPAC name of 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate (CID 56669599) is 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate.
What is the SMILES notation for 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate?
The canonical SMILES for 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate is CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC(C)C)cc21.
What is the InChIKey of 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate?
The InChIKey is LTDTZMJWUVQVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-4-5-6-7-8-11-16-27-24-13-10-9-12-22(24)23-15-14-21(17-25(23)27)29-19-26(28)30-18-20(2)3/h9-10,12-15,17,20H,4-8,11,16,18-19H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate?
2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate has a molecular weight of 409.57 g/mol, XLogP of 6.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate is sourced from PubChem (CID 56669599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).