2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate

C22H32O4 — CID 147645092

IUPAC2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate
SMILESCCC(C(=O)OCCOCCOC1=CC2C=CC=CC2C=C1)C(C)(C)C
InChIInChI=1S/C22H32O4/c1-5-20(22(2,3)4)21(23)26-15-13-24-12-14-25-19-11-10-17-8-6-7-9-18(17)16-19/h6-11,16-18,20H,5,12-15H2,1-4H3
InChIKeyGIJYJLZCAWXXAI-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.45
Rot. Bonds9

About 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate

2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate (PubChem CID 147645092) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate
PubChem CID147645092
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate
SMILESCCC(C(=O)OCCOCCOC1=CC2C=CC=CC2C=C1)C(C)(C)C
InChIInChI=1S/C22H32O4/c1-5-20(22(2,3)4)21(23)26-15-13-24-12-14-25-19-11-10-17-8-6-7-9-18(17)16-19/h6-11,16-18,20H,5,12-15H2,1-4H3
InChIKeyGIJYJLZCAWXXAI-UHFFFAOYSA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.45
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-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate?
The IUPAC name of 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate (CID 147645092) is 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate.
What is the SMILES notation for 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate?
The canonical SMILES for 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate is CCC(C(=O)OCCOCCOC1=CC2C=CC=CC2C=C1)C(C)(C)C.
What is the InChIKey of 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate?
The InChIKey is GIJYJLZCAWXXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-5-20(22(2,3)4)21(23)26-15-13-24-12-14-25-19-11-10-17-8-6-7-9-18(17)16-19/h6-11,16-18,20H,5,12-15H2,1-4H3.
What are the key properties of 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate?
2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate has a molecular weight of 360.49 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4a,8a-dihydronaphthalen-2-yloxy)ethoxy]ethyl 2-ethyl-3,3-dimethylbutanoate is sourced from PubChem (CID 147645092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).