ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate

C14H20O3 — CID 12030797

IUPACethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
SMILESCCOC(=O)C12CCCCC1=CC(=O)C(C)C2
InChIInChI=1S/C14H20O3/c1-3-17-13(16)14-7-5-4-6-11(14)8-12(15)10(2)9-14/h8,10H,3-7,9H2,1-2H3
InChIKeyKKNOBVPNWOPRAV-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds2

About ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate

ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate (PubChem CID 12030797) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
PubChem CID12030797
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
SMILESCCOC(=O)C12CCCCC1=CC(=O)C(C)C2
InChIInChI=1S/C14H20O3/c1-3-17-13(16)14-7-5-4-6-11(14)8-12(15)10(2)9-14/h8,10H,3-7,9H2,1-2H3
InChIKeyKKNOBVPNWOPRAV-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate (CID 12030797) is ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate is CCOC(=O)C12CCCCC1=CC(=O)C(C)C2.
What is the InChIKey of ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate?
The InChIKey is KKNOBVPNWOPRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-17-13(16)14-7-5-4-6-11(14)8-12(15)10(2)9-14/h8,10H,3-7,9H2,1-2H3.
What are the key properties of ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate?
ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 12030797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).