methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate

C16H24O3 — CID 585506

IUPACmethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)CC2C(C)(C)CCCC12C
InChIInChI=1S/C16H24O3/c1-10-11(17)9-12-15(2,3)7-6-8-16(12,4)13(10)14(18)19-5/h12H,6-9H2,1-5H3
InChIKeyWISLTUFNKORJRD-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds1

About methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate

methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate (PubChem CID 585506) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
PubChem CID585506
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)CC2C(C)(C)CCCC12C
InChIInChI=1S/C16H24O3/c1-10-11(17)9-12-15(2,3)7-6-8-16(12,4)13(10)14(18)19-5/h12H,6-9H2,1-5H3
InChIKeyWISLTUFNKORJRD-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate?
The IUPAC name of methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate (CID 585506) is methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate is COC(=O)C1=C(C)C(=O)CC2C(C)(C)CCCC12C.
What is the InChIKey of methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate?
The InChIKey is WISLTUFNKORJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-11(17)9-12-15(2,3)7-6-8-16(12,4)13(10)14(18)19-5/h12H,6-9H2,1-5H3.
What are the key properties of methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate?
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate is sourced from PubChem (CID 585506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).