octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

C21H30O4 — CID 10958944

IUPACoctyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCCCCCCCCOC(=O)C12C=CC(=O)C(O)=C1CC(C)=C(C)C2
InChIInChI=1S/C21H30O4/c1-4-5-6-7-8-9-12-25-20(24)21-11-10-18(22)19(23)17(21)13-15(2)16(3)14-21/h10-11,23H,4-9,12-14H2,1-3H3
InChIKeyWZKXFJBZLAENMM-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.96
Rot. Bonds8

About octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 10958944) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Nameoctyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID10958944
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Nameoctyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCCCCCCCCOC(=O)C12C=CC(=O)C(O)=C1CC(C)=C(C)C2
InChIInChI=1S/C21H30O4/c1-4-5-6-7-8-9-12-25-20(24)21-11-10-18(22)19(23)17(21)13-15(2)16(3)14-21/h10-11,23H,4-9,12-14H2,1-3H3
InChIKeyWZKXFJBZLAENMM-UHFFFAOYSA-N
XLogP4.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 10958944) is octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is CCCCCCCCOC(=O)C12C=CC(=O)C(O)=C1CC(C)=C(C)C2.
What is the InChIKey of octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is WZKXFJBZLAENMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-4-5-6-7-8-9-12-25-20(24)21-11-10-18(22)19(23)17(21)13-15(2)16(3)14-21/h10-11,23H,4-9,12-14H2,1-3H3.
What are the key properties of octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 10958944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).