methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate

C19H24O3 — CID 15482498

IUPACmethyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C23CCCCC2CCCC3)cc1
InChIInChI=1S/C19H24O3/c1-22-18(21)15-10-8-14(9-11-15)17(20)19-12-4-2-6-16(19)7-3-5-13-19/h8-11,16H,2-7,12-13H2,1H3
InChIKeyJCDFBJGGSCGSRN-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.41
Rot. Bonds3

About methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate

methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate (PubChem CID 15482498) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate
PubChem CID15482498
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Namemethyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)C23CCCCC2CCCC3)cc1
InChIInChI=1S/C19H24O3/c1-22-18(21)15-10-8-14(9-11-15)17(20)19-12-4-2-6-16(19)7-3-5-13-19/h8-11,16H,2-7,12-13H2,1H3
InChIKeyJCDFBJGGSCGSRN-UHFFFAOYSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate?
The IUPAC name of methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate (CID 15482498) is methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate?
The canonical SMILES for methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate is COC(=O)c1ccc(C(=O)C23CCCCC2CCCC3)cc1.
What is the InChIKey of methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate?
The InChIKey is JCDFBJGGSCGSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-22-18(21)15-10-8-14(9-11-15)17(20)19-12-4-2-6-16(19)7-3-5-13-19/h8-11,16H,2-7,12-13H2,1H3.
What are the key properties of methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate?
methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate has a molecular weight of 300.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyl)benzoate is sourced from PubChem (CID 15482498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).