5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile

C18H29NOS — CID 91607639

IUPAC5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCC(C)C(C)(C)OCCCC(C#N)(c1cccs1)C(C)C
InChIInChI=1S/C18H29NOS/c1-14(2)17(5,6)20-11-8-10-18(13-19,15(3)4)16-9-7-12-21-16/h7,9,12,14-15H,8,10-11H2,1-6H3
InChIKeyDPTBVPXDCBRCOH-UHFFFAOYSA-N
MW307.50 g/mol
LogP5.40
Rot. Bonds8

About 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile

5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (PubChem CID 91607639) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.

Molecular Properties

Compound Name5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
PubChem CID91607639
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
SMILESCC(C)C(C)(C)OCCCC(C#N)(c1cccs1)C(C)C
InChIInChI=1S/C18H29NOS/c1-14(2)17(5,6)20-11-8-10-18(13-19,15(3)4)16-9-7-12-21-16/h7,9,12,14-15H,8,10-11H2,1-6H3
InChIKeyDPTBVPXDCBRCOH-UHFFFAOYSA-N
XLogP5.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The IUPAC name of 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile (CID 91607639) is 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile.
What is the SMILES notation for 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The canonical SMILES for 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is CC(C)C(C)(C)OCCCC(C#N)(c1cccs1)C(C)C.
What is the InChIKey of 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
The InChIKey is DPTBVPXDCBRCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-14(2)17(5,6)20-11-8-10-18(13-19,15(3)4)16-9-7-12-21-16/h7,9,12,14-15H,8,10-11H2,1-6H3.
What are the key properties of 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile?
5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile has a molecular weight of 307.50 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylbutan-2-yloxy)-2-propan-2-yl-2-thiophen-2-ylpentanenitrile is sourced from PubChem (CID 91607639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).