methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate

C17H26O3 — CID 2850485

IUPACmethyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
SMILESCOC(=O)CC1=C(C)C(=O)CC2C(C)(C)CCCC12C
InChIInChI=1S/C17H26O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h14H,6-10H2,1-5H3
InChIKeyYTAQULCZDXWXPY-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds2

About methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate

methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate (PubChem CID 2850485) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
PubChem CID2850485
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
SMILESCOC(=O)CC1=C(C)C(=O)CC2C(C)(C)CCCC12C
InChIInChI=1S/C17H26O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h14H,6-10H2,1-5H3
InChIKeyYTAQULCZDXWXPY-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate?
The IUPAC name of methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate (CID 2850485) is methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate?
The canonical SMILES for methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate is COC(=O)CC1=C(C)C(=O)CC2C(C)(C)CCCC12C.
What is the InChIKey of methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate?
The InChIKey is YTAQULCZDXWXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-12(9-15(19)20-5)17(4)8-6-7-16(2,3)14(17)10-13(11)18/h14H,6-10H2,1-5H3.
What are the key properties of methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate?
methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate is sourced from PubChem (CID 2850485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).