methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

C18H22O4 — CID 72945342

IUPACmethyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2CC=C(C)C
InChIInChI=1S/C18H22O4/c1-11(2)5-7-13-12(3)6-8-14-16(20)15(19)9-10-18(13,14)17(21)22-4/h5-6,9-10,13,20H,7-8H2,1-4H3
InChIKeyPTVBOWUZKWSBCN-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.42
Rot. Bonds3

About methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 72945342) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID72945342
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namemethyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCOC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2CC=C(C)C
InChIInChI=1S/C18H22O4/c1-11(2)5-7-13-12(3)6-8-14-16(20)15(19)9-10-18(13,14)17(21)22-4/h5-6,9-10,13,20H,7-8H2,1-4H3
InChIKeyPTVBOWUZKWSBCN-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 72945342) is methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is COC(=O)C12C=CC(=O)C(O)=C1CC=C(C)C2CC=C(C)C.
What is the InChIKey of methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is PTVBOWUZKWSBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-11(2)5-7-13-12(3)6-8-14-16(20)15(19)9-10-18(13,14)17(21)22-4/h5-6,9-10,13,20H,7-8H2,1-4H3.
What are the key properties of methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 72945342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).