ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate

C21H32O3 — CID 67542162

IUPACethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate
SMILESCCCC(OC1=C(C)C2=C(CCC=C2)C(C)C1(C)C)C(=O)OCC
InChIInChI=1S/C21H32O3/c1-7-11-18(20(22)23-8-2)24-19-14(3)16-12-9-10-13-17(16)15(4)21(19,5)6/h9,12,15,18H,7-8,10-11,13H2,1-6H3
InChIKeyMJJIWTPLOMHVKT-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.33
Rot. Bonds6

About ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate

ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate (PubChem CID 67542162) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate
PubChem CID67542162
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Nameethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate
SMILESCCCC(OC1=C(C)C2=C(CCC=C2)C(C)C1(C)C)C(=O)OCC
InChIInChI=1S/C21H32O3/c1-7-11-18(20(22)23-8-2)24-19-14(3)16-12-9-10-13-17(16)15(4)21(19,5)6/h9,12,15,18H,7-8,10-11,13H2,1-6H3
InChIKeyMJJIWTPLOMHVKT-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate?
The IUPAC name of ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate (CID 67542162) is ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate.
What is the SMILES notation for ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate?
The canonical SMILES for ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate is CCCC(OC1=C(C)C2=C(CCC=C2)C(C)C1(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate?
The InChIKey is MJJIWTPLOMHVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-11-18(20(22)23-8-2)24-19-14(3)16-12-9-10-13-17(16)15(4)21(19,5)6/h9,12,15,18H,7-8,10-11,13H2,1-6H3.
What are the key properties of ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate?
ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate has a molecular weight of 332.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate is sourced from PubChem (CID 67542162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).